Max Welling

TMLR Journal 2025 Journal Article

Adaptive Mesh Quantization for Neural PDE Solvers

• Winfried van den Dool
• Maksim Zhdanov
• Yuki M Asano
• Max Welling

Physical systems commonly exhibit spatially varying complexity, presenting a significant challenge for neural PDE solvers. While Graph Neural Networks can handle the irregular meshes required for complex geometries and boundary conditions, they still apply uniform computational effort across all nodes regardless of the underlying physics complexity. This leads to inefficient resource allocation where computationally simple regions receive the same treatment as complex phenomena. We address this challenge by introducing Adaptive Mesh Quantization: spatially adaptive quantization across mesh node, edge and cluster features, dynamically adjusting the bit-width used by a quantized model. We propose an adaptive bit-width allocation strategy driven by a lightweight auxiliary model that identifies high-loss regions in the input mesh. This enables dynamic resource distribution in the main model, where regions of higher difficulty are allocated increased bit-width, optimizing computational resource utilization. We demonstrate our framework's effectiveness by integrating it with two state-of-the-art models, MP-PDE and GraphViT, to evaluate performance across multiple tasks: 2D Darcy flow, large-scale unsteady fluid dynamics in 2D, steady-state Navier–Stokes simulations in 3D, and a 2D hyper-elasticity problem. Our framework demonstrates consistent Pareto improvements over uniformly quantized baselines, yielding up to 50\% improvements in performance at the same cost.

ICLR Conference 2025 Conference Paper

Artificial Kuramoto Oscillatory Neurons

• Takeru Miyato
• Sindy Löwe
• Andreas Geiger 0001
• Max Welling

It has long been known in both neuroscience and AI that ``binding'' between neurons leads to a form of competitive learning where representations are compressed in order to represent more abstract concepts in deeper layers of the network. More recently, it was also hypothesized that dynamic (spatiotemporal) representations play an important role in both neuroscience and AI. Building on these ideas, we introduce Artificial Kuramoto Oscillatory Neurons (AKOrN) as a dynamical alternative to threshold units, which can be combined with arbitrary connectivity designs such as fully connected, convolutional, or attentive mechanisms. Our generalized Kuramoto updates bind neurons together through their synchronization dynamics. We show that this idea provides performance improvements across a wide spectrum of tasks such as unsupervised object discovery, adversarial robustness, calibrated uncertainty quantification, and reasoning. We believe that these empirical results show the importance of rethinking our assumptions at the most basic neuronal level of neural representation, and in particular show the importance of dynamical representations. Code: https://github.com/autonomousvision/akorn Project page: https://takerum.github.io/akorn_project_page/

ICML Conference 2025 Conference Paper

BARNN: A Bayesian Autoregressive and Recurrent Neural Network

• Dario Coscia
• Max Welling
• Nicola Demo
• Gianluigi Rozza

Autoregressive and recurrent networks have achieved remarkable progress across various fields, from weather forecasting to molecular generation and Large Language Models. Despite their strong predictive capabilities, these models lack a rigorous framework for addressing uncertainty, which is key in scientific applications such as PDE solving, molecular generation and machine l earning Force Fields. To address this shortcoming we present BARNN: a variational Bayesian Autoregressive and Recurrent Neural Network. BARNNs aim to provide a principled way to turn any autoregressive or recurrent model into its Bayesian version. BARNN is based on the variational dropout method, allowing to apply it to large recurrent neural networks as well. We also introduce a temporal version of the “Variational Mixtures of Posteriors” prior (tVAMP-prior) to make Bayesian inference efficient and well-calibrated. Extensive experiments on PDE modelling and molecular generation demonstrate that BARNN not only achieves comparable or superior accuracy compared to existing methods, but also excels in uncertainty quantification and modelling long-range dependencies.

ICML Conference 2025 Conference Paper

Controlled Generation with Equivariant Variational Flow Matching

• Floor Eijkelboom
• Heiko Zimmermann
• Sharvaree Vadgama
• Erik J. Bekkers
• Max Welling
• Christian A. Naesseth
• Jan-Willem van de Meent

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by way of end-to-end training of conditional generative models, or (2) as a Bayesian inference problem, enabling post hoc control of unconditional models without retraining. Furthermore, we establish the conditions required for equivariant generation and provide an equivariant formulation of VFM tailored for molecular generation, ensuring invariance to rotations, translations, and permutations. We evaluate our approach on both uncontrolled and controlled molecular generation, achieving state-of-the-art performance on uncontrolled generation and outperforming state-of-the-art models in controlled generation, both with end-to-end training and in the Bayesian inference setting. This work strengthens the connection between flow-based generative modeling and Bayesian inference, offering a scalable and principled framework for constraint-driven and symmetry-aware generation.

ICML Conference 2025 Conference Paper

Erwin: A Tree-based Hierarchical Transformer for Large-scale Physical Systems

• Maksim Zhdanov 0001
• Max Welling
• Jan-Willem van de Meent

Large-scale physical systems defined on irregular grids pose significant scalability challenges for deep learning methods, especially in the presence of long-range interactions and multi-scale coupling. Traditional approaches that compute all pairwise interactions, such as attention, become computationally prohibitive as they scale quadratically with the number of nodes. We present Erwin, a hierarchical transformer inspired by methods from computational many-body physics, which combines the efficiency of tree-based algorithms with the expressivity of attention mechanisms. Erwin employs ball tree partitioning to organize computation, which enables linear-time attention by processing nodes in parallel within local neighborhoods of fixed size. Through progressive coarsening and refinement of the ball tree structure, complemented by a novel cross-ball interaction mechanism, it captures both fine-grained local details and global features. We demonstrate Erwin’s effectiveness across multiple domains, including cosmology, molecular dynamics, and particle fluid dynamics, where it consistently outperforms baseline methods both in accuracy and computational efficiency.

NeurIPS Conference 2025 Conference Paper

Kuramoto Orientation Diffusion Models

• Yue Song
• Andy Keller
• Sevan Brodjian
• Takeru Miyato
• Yisong Yue
• Pietro Perona
• Max Welling

Orientation-rich images, such as fingerprints and textures, often exhibit coherent angular directional patterns that are challenging to model using standard generative approaches based on isotropic Euclidean diffusion. Motivated by the role of phase synchronization in biological systems, we propose a score-based generative model built on periodic domains by leveraging stochastic Kuramoto dynamics in the diffusion process. In neural and physical systems, Kuramoto models capture synchronization phenomena across coupled oscillators -- a behavior that we re-purpose here as an inductive bias for structured image generation. In our framework, the forward process performs \textit{synchronization} among phase variables through globally or locally coupled oscillator interactions and attraction to a global reference phase, gradually collapsing the data into a low-entropy von Mises distribution. The reverse process then performs \textit{desynchronization}, generating diverse patterns by reversing the dynamics with a learned score function. This approach enables structured destruction during forward diffusion and a hierarchical generation process that progressively refines global coherence into fine-scale details. We implement wrapped Gaussian transition kernels and periodicity-aware networks to account for the circular geometry. Our method achieves competitive results on general image benchmarks and significantly improves generation quality on orientation-dense datasets like fingerprints and textures. Ultimately, this work demonstrates the promise of biologically inspired synchronization dynamics as structured priors in generative modeling.

ICLR Conference 2024 Conference Paper

GTA: A Geometry-Aware Attention Mechanism for Multi-View Transformers

• Takeru Miyato
• Bernhard Jaeger
• Max Welling
• Andreas Geiger 0001

As transformers are equivariant to the permutation of input tokens, encoding the positional information of tokens is necessary for many tasks. However, since existing positional encoding schemes have been initially designed for NLP tasks, their suitability for vision tasks, which typically exhibit different structural properties in their data, is questionable. We argue that existing positional encoding schemes are suboptimal for 3D vision tasks, as they do not respect their underlying 3D geometric structure. Based on this hypothesis, we propose a geometry-aware attention mechanism that encodes the geometric structure of tokens as relative transformation determined by the geometric relationship between queries and key-value pairs. By evaluating on multiple novel view synthesis (NVS) datasets in the sparse wide-baseline multi-view setting, we show that our attention, called Geometric Transform Attention (GTA), improves learning efficiency and performance of state-of-the-art transformer-based NVS models without any additional learned parameters and only minor computational overhead.

ICML Conference 2024 Conference Paper

Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI

• Theodore Papamarkou
• Maria Skoularidou
• Konstantina Palla
• Laurence Aitchison
• Julyan Arbel
• David B. Dunson
• Maurizio Filippone
• Vincent Fortuin

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

AAAI Conference 2024 Conference Paper

Protect Your Score: Contact-Tracing with Differential Privacy Guarantees

• Rob Romijnders
• Christos Louizos
• Yuki M. Asano
• Max Welling

The pandemic in 2020 and 2021 had enormous economic and societal consequences, and studies show that contact tracing algorithms can be key in the early containment of the virus. While large strides have been made towards more effective contact tracing algorithms, we argue that privacy concerns currently hold deployment back. The essence of a contact tracing algorithm constitutes the communication of a risk score. Yet, it is precisely the communication and release of this score to a user that an adversary can leverage to gauge the private health status of an individual. We pinpoint a realistic attack scenario and propose a contact tracing algorithm with differential privacy guarantees against this attack. The algorithm is tested on the two most widely used agent-based COVID19 simulators and demonstrates superior performance in a wide range of settings. Especially for realistic test scenarios and while releasing each risk score with epsilon=1 differential privacy, we achieve a two to ten-fold reduction in the infection rate of the virus. To the best of our knowledge, this presents the first contact tracing algorithm with differential privacy guarantees when revealing risk scores for COVID19.

ICLR Conference 2024 Conference Paper

Traveling Waves Encode The Recent Past and Enhance Sequence Learning

• T. Anderson Keller 0001
• Lyle Muller
• Terrence J. Sejnowski
• Max Welling

Traveling waves of neural activity have been observed throughout the brain at a diversity of regions and scales; however, their precise computational role is still debated. One physically inspired hypothesis suggests that the cortical sheet may act like a wave-propagating system capable of invertibly storing a short-term memory of sequential stimuli through induced waves traveling across the cortical surface, and indeed many experimental results from neuroscience correlate wave activity with memory tasks. To date, however, the computational implications of this idea have remained hypothetical due to the lack of a simple recurrent neural network architecture capable of exhibiting such waves. In this work, we introduce a model to fill this gap, which we denote the Wave-RNN (wRNN), and demonstrate how such an architecture indeed efficiently encodes the recent past through a suite of synthetic memory tasks where wRNNs learn faster and reach significantly lower error than wave-free counterparts. We further explore the implications of this memory storage system on more complex sequence modeling tasks such as sequential image classification and find that wave-based models not only again outperform comparable wave-free RNNs while using significantly fewer parameters, but additionally perform comparably to more complex gated architectures such as LSTMs and GRUs.

NeurIPS Conference 2024 Conference Paper

Variational Flow Matching for Graph Generation

• Floor Eijkelboom
• Grigory Bartosh
• Christian A. Naesseth
• Max Welling
• Jan-Willem van de Meent

We present a formulation of flow matching as variational inference, which we refer to as variational flow matching (VFM). We use this formulation to develop CatFlow, a flow matching method for categorical data that is easy to implement, computationally efficient, and achieves strong results on graph generation tasks. In VFM, the objective is to approximate the posterior probability path, which is a distribution over possible end points of a trajectory. VFM admits both the original flow matching objective and the CatFlow objective as special cases. We also relate VFM to score-based models, in which the dynamics are stochastic rather than deterministic, and derive a bound on the model likelihood based on a reweighted VFM objective. We evaluate CatFlow on one abstract graph generation task and two molecular generation tasks. In all cases, CatFlow exceeds or matches performance of the current state-of-the-art models.

ICLR Conference 2023 Conference Paper

Clifford Neural Layers for PDE Modeling

• Johannes Brandstetter
• Rianne van den Berg
• Max Welling
• Jayesh K. Gupta

Partial differential equations (PDEs) see widespread use in sciences and engineering to describe simulation of physical processes as scalar and vector fields interacting and coevolving over time. Due to the computationally expensive nature of their standard solution methods, neural PDE surrogates have become an active research topic to accelerate these simulations. However, current methods do not explicitly take into account the relationship between different fields and their internal components, which are often correlated. Viewing the time evolution of such correlated fields through the lens of multivector fields allows us to overcome these limitations. Multivector fields consist of scalar, vector, as well as higher-order components, such as bivectors and trivectors. Their algebraic properties, such as multiplication, addition and other arithmetic operations can be described by Clifford algebras. To our knowledge, this paper presents the first usage of such multivector representations together with Clifford convolutions and Clifford Fourier transforms in the context of deep learning. The resulting Clifford neural layers are universally applicable and will find direct use in the areas of fluid dynamics, weather forecasting, and the modeling of physical systems in general. We empirically evaluate the benefit of Clifford neural layers by replacing convolution and Fourier operations in common neural PDE surrogates by their Clifford counterparts on 2D Navier-Stokes and weather modeling tasks, as well as 3D Maxwell equations. For similar parameter count, Clifford neural layers consistently improve generalization capabilities of the tested neural PDE surrogates.

NeurIPS Conference 2023 Conference Paper

Flow Factorized Representation Learning

• Yue Song
• Andy Keller
• Nicu Sebe
• Max Welling

A prominent goal of representation learning research is to achieve representations which are factorized in a useful manner with respect to the ground truth factors of variation. The fields of disentangled and equivariant representation learning have approached this ideal from a range of complimentary perspectives; however, to date, most approaches have proven to either be ill-specified or insufficiently flexible to effectively separate all realistic factors of interest in a learned latent space. In this work, we propose an alternative viewpoint on such structured representation learning which we call Flow Factorized Representation Learning, and demonstrate it to learn both more efficient and more usefully structured representations than existing frameworks. Specifically, we introduce a generative model which specifies a distinct set of latent probability paths that define different input transformations. Each latent flow is generated by the gradient field of a learned potential following dynamic optimal transport. Our novel setup brings new understandings to both \textit{disentanglement} and \textit{equivariance}. We show that our model achieves higher likelihoods on standard representation learning benchmarks while simultaneously being closer to approximately equivariant models. Furthermore, we demonstrate that the transformations learned by our model are flexibly composable and can also extrapolate to new data, implying a degree of robustness and generalizability approaching the ultimate goal of usefully factorized representation learning.

ICML Conference 2023 Conference Paper

Geometric Clifford Algebra Networks

• David Ruhe
• Jayesh K. Gupta
• Steven De Keninck
• Max Welling
• Johannes Brandstetter

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the $\mathrm{Pin}(p, q, r)$ group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

ICML Conference 2023 Conference Paper

Latent Traversals in Generative Models as Potential Flows

• Yue Song 0002
• T. Anderson Keller 0001
• Nicu Sebe
• Max Welling

Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research challenge. Most prior work has aimed to solve this challenge by modeling latent structures linearly, and finding corresponding linear directions which result in ‘disentangled’ generations. In this work, we instead propose to model latent structures with a learned dynamic potential landscape, thereby performing latent traversals as the flow of samples down the landscape’s gradient. Inspired by physics, optimal transport, and neuroscience, these potential landscapes are learned as physically realistic partial differential equations, thereby allowing them to flexibly vary over both space and time. To achieve disentanglement, multiple potentials are learned simultaneously, and are constrained by a classifier to be distinct and semantically self-consistent. Experimentally, we demonstrate that our method achieves both more qualitatively and quantitatively disentangled trajectories than state-of-the-art baselines. Further, we demonstrate that our method can be integrated as a regularization term during training, thereby acting as an inductive bias towards the learning of structured representations, ultimately improving model likelihood on similarly structured data. Code is available at https: //github. com/KingJamesSong/PDETraversal.

NeurIPS Conference 2023 Conference Paper

Lie Point Symmetry and Physics-Informed Networks

• Tara Akhound-Sadegh
• Laurence Perreault-Levasseur
• Johannes Brandstetter
• Max Welling
• Siamak Ravanbakhsh

Symmetries have been leveraged to improve the generalization of neural networks through different mechanisms from data augmentation to equivariant architectures. However, despite their potential, their integration into neural solvers for partial differential equations (PDEs) remains largely unexplored. We explore the integration of PDE symmetries, known as Lie point symmetries, in a major family of neural solvers known as physics-informed neural networks (PINNs). We propose a loss function that informs the network about Lie point symmetries in the same way that PINN models try to enforce the underlying PDE through a loss function. Intuitively, our symmetry loss ensures that the infinitesimal generators of the Lie group conserve the PDE solutions. . Effectively, this means that once the network learns a solution, it also learns the neighbouring solutions generated by Lie point symmetries. Empirical evaluations indicate that the inductive bias introduced by the Lie point symmetries of the PDEs greatly boosts the sample efficiency of PINNs.

ICML Conference 2023 Conference Paper

Neural Wave Machines: Learning Spatiotemporally Structured Representations with Locally Coupled Oscillatory Recurrent Neural Networks

• T. Anderson Keller 0001
• Max Welling

Traveling waves have been measured at a diversity of regions and scales in the brain, however a consensus as to their computational purpose has yet to be reached. An intriguing hypothesis is that traveling waves serve to structure neural representations both in space and time, thereby acting as an inductive bias towards natural data. In this work, we investigate this hypothesis by introducing the Neural Wave Machine (NWM) – a locally coupled oscillatory recurrent neural network capable of exhibiting traveling waves in its hidden state. After training on simple dynamic sequences, we show that this model indeed learns static spatial structure such as topographic organization, and further uses complex spatiotemporal structure such as traveling waves to encode observed transformations. To measure the computational implications of this structure, we use a suite of sequence classification and physical dynamics modeling tasks to show that the NWM is both more parameter efficient, and is able to forecast future trajectories of simple physical dynamical systems more accurately than existing state of the art counterparts.

NeurIPS Conference 2023 Conference Paper

Rotating Features for Object Discovery

• Sindy Löwe
• Phillip Lippe
• Francesco Locatello
• Max Welling

The binding problem in human cognition, concerning how the brain represents and connects objects within a fixed network of neural connections, remains a subject of intense debate. Most machine learning efforts addressing this issue in an unsupervised setting have focused on slot-based methods, which may be limiting due to their discrete nature and difficulty to express uncertainty. Recently, the Complex AutoEncoder was proposed as an alternative that learns continuous and distributed object-centric representations. However, it is only applicable to simple toy data. In this paper, we present Rotating Features, a generalization of complex-valued features to higher dimensions, and a new evaluation procedure for extracting objects from distributed representations. Additionally, we show the applicability of our approach to pre-trained features. Together, these advancements enable us to scale distributed object-centric representations from simple toy to real-world data. We believe this work advances a new paradigm for addressing the binding problem in machine learning and has the potential to inspire further innovation in the field.

NeurIPS Conference 2023 Conference Paper

Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths

• Lars Holdijk
• Yuanqi Du
• Ferry Hooft
• Priyank Jaini
• Berend Ensing
• Max Welling

We consider the problem of sampling transition paths between two given metastable states of a molecular system, eg. a folded and unfolded protein or products and reactants of a chemical reaction. Due to the existence of high energy barriers separating the states, these transition paths are unlikely to be sampled with standard Molecular Dynamics (MD) simulation. Traditional methods to augment MD with a bias potential to increase the probability of the transition rely on a dimensionality reduction step based on Collective Variables (CVs). Unfortunately, selecting appropriate CVs requires chemical intuition and traditional methods are therefore not always applicable to larger systems. Additionally, when incorrect CVs are used, the bias potential might not be minimal and bias the system along dimensions irrelevant to the transition. Showing a formal relation between the problem of sampling molecular transition paths, the Schrodinger bridge problem and stochastic optimal control with neural network policies, we propose a machine learning method for sampling said transitions. Unlike previous non-machine learning approaches our method, named PIPS, does not depend on CVs. We show that our method successful generates low energy transitions for Alanine Dipeptide as well as the larger Polyproline and Chignolin proteins.

NeurIPS Conference 2023 Conference Paper

Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation

• Kirill Neklyudov
• Jannes Nys
• Luca Thiede
• Juan Carrasquilla
• Qiang Liu
• Max Welling
• Alireza Makhzani

Solving the quantum many-body Schrödinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solutions are obtained by minimizing the energy of the system within a restricted family of parameterized wave functions. Deep learning methods partially address the limitations of traditional QVMC by representing a rich family of wave functions in terms of neural networks. However, the optimization objective in QVMC remains notoriously hard to minimize and requires second-order optimization methods such as natural gradient. In this paper, we first reformulate energy functional minimization in the space of Born distributions corresponding to particle-permutation (anti-)symmetric wave functions, rather than the space of wave functions. We then interpret QVMC as the Fisher--Rao gradient flow in this distributional space, followed by a projection step onto the variational manifold. This perspective provides us with a principled framework to derive new QMC algorithms, by endowing the distributional space with better metrics, and following the projected gradient flow induced by those metrics. More specifically, we propose "Wasserstein Quantum Monte Carlo" (WQMC), which uses the gradient flow induced by the Wasserstein metric, rather than the Fisher--Rao metric, and corresponds to transporting the probability mass, rather than teleporting it. We demonstrate empirically that the dynamics of WQMC results in faster convergence to the ground state of molecular systems.

NeurIPS Conference 2022 Conference Paper

Alleviating Adversarial Attacks on Variational Autoencoders with MCMC

• Anna Kuzina
• Max Welling
• Jakub Tomczak

Variational autoencoders (VAEs) are latent variable models that can generate complex objects and provide meaningful latent representations. Moreover, they could be further used in downstream tasks such as classification. As previous work has shown, one can easily fool VAEs to produce unexpected latent representations and reconstructions for a visually slightly modified input. Here, we examine several objective functions for adversarial attacks construction proposed previously and present a solution to alleviate the effect of these attacks. Our method utilizes the Markov Chain Monte Carlo (MCMC) technique in the inference step that we motivate with a theoretical analysis. Thus, we do not incorporate any extra costs during training and the performance on non-attacked inputs is not decreased. We validate our approach on a variety of datasets (MNIST, Fashion MNIST, Color MNIST, CelebA) and VAE configurations ($\beta$-VAE, NVAE, $\beta$-TCVAE), and show that our approach consistently improves the model robustness to adversarial attacks.

NeurIPS Conference 2022 Conference Paper

Batch Bayesian Optimization on Permutations using the Acquisition Weighted Kernel

• Changyong Oh
• Roberto Bondesan
• Efstratios Gavves
• Max Welling

In this work we propose a batch Bayesian optimization method for combinatorial problems on permutations, which is well suited for expensive-to-evaluate objectives. We first introduce LAW, an efficient batch acquisition method based on determinantal point processes using the acquisition weighted kernel. Relying on multiple parallel evaluations, LAW enables accelerated search on combinatorial spaces. We then apply the framework to permutation problems, which have so far received little attention in the Bayesian Optimization literature, despite their practical importance. We call this method LAW2ORDER. On the theoretical front, we prove that LAW2ORDER has vanishing simple regret by showing that the batch cumulative regret is sublinear. Empirically, we assess the method on several standard combinatorial problems involving permutations such as quadratic assignment, flowshop scheduling and the traveling salesman, as well as on a structure learning task.

TMLR Journal 2022 Journal Article

Complex-Valued Autoencoders for Object Discovery

• Sindy Löwe
• Phillip Lippe
• Maja Rudolph
• Max Welling

Object-centric representations form the basis of human perception, and enable us to reason about the world and to systematically generalize to new settings. Currently, most works on unsupervised object discovery focus on slot-based approaches, which explicitly separate the latent representations of individual objects. While the result is easily interpretable, it usually requires the design of involved architectures. In contrast to this, we propose a comparatively simple approach – the Complex AutoEncoder (CAE) – that creates distributed object-centric representations. Following a coding scheme theorized to underlie object representations in biological neurons, its complex-valued activations represent two messages: their magnitudes express the presence of a feature, while the relative phase differences between neurons express which features should be bound together to create joint object representations. In contrast to previous approaches using complex-valued activations for object discovery, we present a fully unsupervised approach that is trained end-to-end – resulting in significant improvements in performance and efficiency. Further, we show that the CAE achieves competitive or better unsupervised object discovery performance on simple multi-object datasets compared to a state-of-the-art slot-based approach while being up to 100 times faster to train.

ICML Conference 2022 Conference Paper

Equivariant Diffusion for Molecule Generation in 3D

• Emiel Hoogeboom
• Victor Garcia Satorras
• Clément Vignac
• Max Welling

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly operates on both continuous (atom coordinates) and categorical features (atom types). In addition, we provide a probabilistic analysis which admits likelihood computation of molecules using our model. Experimentally, the proposed method significantly outperforms previous 3D molecular generative methods regarding the quality of generated samples and the efficiency at training time.

ICLR Conference 2022 Conference Paper

Geometric and Physical Quantities improve E(3) Equivariant Message Passing

• Johannes Brandstetter
• Rob Hesselink
• Elise van der Pol
• Erik J. Bekkers
• Max Welling

Including covariant information, such as position, force, velocity or spin is important in many tasks in computational physics and chemistry. We introduce Steerable E($3$) Equivariant Graph Neural Networks (SEGNNs) that generalise equivariant graph networks, such that node and edge attributes are not restricted to invariant scalars, but can contain covariant information, such as vectors or tensors. Our model, composed of steerable MLPs, is able to incorporate geometric and physical information in both the message and update functions. Through the definition of steerable node attributes, the MLPs provide a new class of activation functions for general use with steerable feature fields. We discuss ours and related work through the lens of equivariant non-linear convolutions, which further allows us to pin-point the successful components of SEGNNs: non-linear message aggregation improves upon classic linear (steerable) point convolutions; steerable messages improve upon recent equivariant graph networks that send invariant messages. We demonstrate the effectiveness of our method on several tasks in computational physics and chemistry and provide extensive ablation studies.

ICML Conference 2022 Conference Paper

Lie Point Symmetry Data Augmentation for Neural PDE Solvers

• Johannes Brandstetter
• Max Welling
• Daniel E. Worrall

Neural networks are increasingly being used to solve partial differential equations (PDEs), replacing slower numerical solvers. However, a critical issue is that neural PDE solvers require high-quality ground truth data, which usually must come from the very solvers they are designed to replace. Thus, we are presented with a proverbial chicken-and-egg problem. In this paper, we present a method, which can partially alleviate this problem, by improving neural PDE solver sample complexity—Lie point symmetry data augmentation (LPSDA). In the context of PDEs, it turns out we are able to quantitatively derive an exhaustive list of data transformations, based on the Lie point symmetry group of the PDEs in question, something not possible in other application areas. We present this framework and demonstrate how it can easily be deployed to improve neural PDE solver sample complexity by an order of magnitude.

ICLR Conference 2022 Conference Paper

Message Passing Neural PDE Solvers

• Johannes Brandstetter
• Daniel E. Worrall
• Max Welling

The numerical solution of partial differential equations (PDEs) is difficult, having led to a century of research so far. Recently, there have been pushes to build neural--numerical hybrid solvers, which piggy-backs the modern trend towards fully end-to-end learned systems. Most works so far can only generalize over a subset of properties to which a generic solver would be faced, including: resolution, topology, geometry, boundary conditions, domain discretization regularity, dimensionality, etc. In this work, we build a solver, satisfying these properties, where all the components are based on neural message passing, replacing all heuristically designed components in the computation graph with backprop-optimized neural function approximators. We show that neural message passing solvers representationally contain some classical methods, such as finite differences, finite volumes, and WENO schemes. In order to encourage stability in training autoregressive models, we put forward a method that is based on the principle of zero-stability, posing stability as a domain adaptation problem. We validate our method on various fluid-like flow problems, demonstrating fast, stable, and accurate performance across different domain topologies, discretization, etc. in 1D and 2D. Our model outperforms state-of-the-art numerical solvers in the low resolution regime in terms of speed, and accuracy.

ICLR Conference 2022 Conference Paper

Multi-Agent MDP Homomorphic Networks

• Elise van der Pol
• Herke van Hoof
• Frans A. Oliehoek
• Max Welling

This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different configurations of the agents and their local observations. For example, consider a group of agents navigating: rotating the state globally results in a permutation of the optimal joint policy. Existing work on symmetries in single agent reinforcement learning can only be generalized to the fully centralized setting, because such approaches rely on the global symmetry in the full state-action spaces, and these can result in correspondences across agents. To encode such symmetries while still allowing distributed execution we propose a factorization that decomposes global symmetries into local transformations. Our proposed factorization allows for distributing the computation that enforces global symmetries over local agents and local interactions. We introduce a multi-agent equivariant policy network based on this factorization. We show empirically on symmetric multi-agent problems that globally symmetric distributable policies improve data efficiency compared to non-equivariant baselines.

NeurIPS Conference 2022 Conference Paper

On the symmetries of the synchronization problem in Cryo-EM: Multi-Frequency Vector Diffusion Maps on the Projective Plane

• Gabriele Cesa
• Arash Behboodi
• Taco S. Cohen
• Max Welling

Cryo-Electron Microscopy (Cryo-EM) is an important imaging method which allows high-resolution reconstruction of the 3D structures of biomolecules. It produces highly noisy 2D images by projecting a molecule's 3D density from random viewing directions. Because the projection directions are unknown, estimating the images' poses is necessary to perform the reconstruction. We focus on this task and study it under the group synchronization framework: if the relative poses of pairs of images can be approximated from the data, an estimation of the images' poses is given by the assignment which is most consistent with the relative ones. In particular, by studying the symmetries of cryo-EM, we show that relative poses in the group O(2) provide sufficient constraints to identify the images' poses, up to the molecule's chirality. With this in mind, we improve the existing multi-frequency vector diffusion maps (MFVDM) method: by using O(2) relative poses, our method not only predicts the similarity between the images' viewing directions but also recovers their poses. Hence, we can leverage all input images in a 3D reconstruction algorithm by initializing the poses with our estimation rather than just clustering and averaging the input images. We validate the recovery capabilities and robustness of our method on randomly generated synchronization graphs and a synthetic cryo-EM dataset.

ICML Conference 2021 Conference Paper

A Practical Method for Constructing Equivariant Multilayer Perceptrons for Arbitrary Matrix Groups

• Marc Anton Finzi
• Max Welling
• Andrew Gordon Wilson

Symmetries and equivariance are fundamental to the generalization of neural networks on domains such as images, graphs, and point clouds. Existing work has primarily focused on a small number of groups, such as the translation, rotation, and permutation groups. In this work we provide a completely general algorithm for solving for the equivariant layers of matrix groups. In addition to recovering solutions from other works as special cases, we construct multilayer perceptrons equivariant to multiple groups that have never been tackled before, including $\mathrm{O}(1, 3)$, $\mathrm{O}(5)$, $\mathrm{Sp}(n)$, and the Rubik’s cube group. Our approach outperforms non-equivariant baselines, with applications to particle physics and modeling dynamical systems. We release our software library to enable researchers to construct equivariant layers for arbitrary

NeurIPS Conference 2021 Conference Paper

Argmax Flows and Multinomial Diffusion: Learning Categorical Distributions

• Emiel Hoogeboom
• Didrik Nielsen
• Priyank Jaini
• Patrick Forré
• Max Welling

Generative flows and diffusion models have been predominantly trained on ordinal data, for example natural images. This paper introduces two extensions of flows and diffusion for categorical data such as language or image segmentation: Argmax Flows and Multinomial Diffusion. Argmax Flows are defined by a composition of a continuous distribution (such as a normalizing flow), and an argmax function. To optimize this model, we learn a probabilistic inverse for the argmax that lifts the categorical data to a continuous space. Multinomial Diffusion gradually adds categorical noise in a diffusion process, for which the generative denoising process is learned. We demonstrate that our method outperforms existing dequantization approaches on text modelling and modelling on image segmentation maps in log-likelihood.

ICML Conference 2021 Conference Paper

E(n) Equivariant Graph Neural Networks

• Victor Garcia Satorras
• Emiel Hoogeboom
• Max Welling

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

NeurIPS Conference 2021 Conference Paper

E(n) Equivariant Normalizing Flows

• Victor Garcia Satorras
• Emiel Hoogeboom
• Fabian Fuchs
• Ingmar Posner
• Max Welling

This paper introduces a generative model equivariant to Euclidean symmetries: E(n) Equivariant Normalizing Flows (E-NFs). To construct E-NFs, we take the discriminative E(n) graph neural networks and integrate them as a differential equation to obtain an invertible equivariant function: a continuous-time normalizing flow. We demonstrate that E-NFs considerably outperform baselines and existing methods from the literature on particle systems such as DW4 and LJ13, and on molecules from QM9 in terms of log-likelihood. To the best of our knowledge, this is the first flow that jointly generates molecule features and positions in 3D.

ICML Conference 2021 Conference Paper

Federated Learning of User Verification Models Without Sharing Embeddings

• Hossein Hosseini
• Hyunsin Park
• Sungrack Yun
• Christos Louizos
• Joseph Soriaga
• Max Welling

We consider the problem of training User Verification (UV) models in federated setup, where each user has access to the data of only one class and user embeddings cannot be shared with the server or other users. To address this problem, we propose Federated User Verification (FedUV), a framework in which users jointly learn a set of vectors and maximize the correlation of their instance embeddings with a secret linear combination of those vectors. We show that choosing the linear combinations from the codewords of an error-correcting code allows users to collaboratively train the model without revealing their embedding vectors. We present the experimental results for user verification with voice, face, and handwriting data and show that FedUV is on par with existing approaches, while not sharing the embeddings with other users or the server.

ICLR Conference 2021 Conference Paper

Gauge Equivariant Mesh CNNs: Anisotropic convolutions on geometric graphs

• Pim de Haan
• Maurice Weiler
• Taco Cohen
• Max Welling

A common approach to define convolutions on meshes is to interpret them as a graph and apply graph convolutional networks (GCNs). Such GCNs utilize isotropic kernels and are therefore insensitive to the relative orientation of vertices and thus to the geometry of the mesh as a whole. We propose Gauge Equivariant Mesh CNNs which generalize GCNs to apply anisotropic gauge equivariant kernels. Since the resulting features carry orientation information, we introduce a geometric message passing scheme defined by parallel transporting features over mesh edges. Our experiments validate the significantly improved expressivity of the proposed model over conventional GCNs and other methods.

NeurIPS Conference 2021 Conference Paper

Learning Equivariant Energy Based Models with Equivariant Stein Variational Gradient Descent

• Priyank Jaini
• Lars Holdijk
• Max Welling

We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling method based on Stein's identity for sampling from densities with symmetries. Equivariant SVGD explicitly incorporates symmetry information in a density through equivariant kernels which makes the resultant sampler efficient both in terms of sample complexity and the quality of generated samples. Subsequently, we define equivariant energy based models to model invariant densities that are learned using contrastive divergence. By utilizing our equivariant SVGD for training equivariant EBMs, we propose new ways of improving and scaling up training of energy based models. We apply these equivariant energy models for modelling joint densities in regression and classification tasks for image datasets, many-body particle systems and molecular structure generation.

UAI Conference 2021 Conference Paper

Mixed variable Bayesian optimization with frequency modulated kernels

• ChangYong Oh
• Efstratios Gavves
• Max Welling

The sample efficiency of Bayesian optimization(BO) is often boosted by Gaussian Process(GP) surrogate models. However, on mixed variable spaces, surrogate models other than GPs are prevalent, mainly due to the lack of kernels which can model complex dependencies across different types of variables. In this paper, we propose the frequency modulated(FM) kernel flexibly modeling dependencies among different types of variables, so that BO can enjoy the further improved sample efficiency. The FM kernel uses distances on continuous variables to modulate the graph Fourier spectrum derived from discrete variables. However, the frequency modulation does not always define a kernel with the similarity measure behavior which returns higher values for pairs of more similar points. Therefore, we specify and prove conditions for FM kernels to be positive definite and to exhibit the similarity measure behavior. In experiments, we demonstrate the improved sample efficiency of GP BO using FM kernels(BO-FM). On synthetic problems and hyperparameter optimization problems, BO-FM outperforms competitors consistently. Also, the importance of the frequency modulation principle is empirically demonstrated on the same problems. On joint optimization of neural architectures and SGD hyperparameters, BO-FM outperforms competitors including Regularized evolution(RE) and BOHB. Remarkably, BO-FM performs better even than RE andBOHB using three times as many evaluations.

NeurIPS Conference 2021 Conference Paper

Modality-Agnostic Topology Aware Localization

• Farhad Ghazvinian Zanjani
• Ilia Karmanov
• Hanno Ackermann
• Daniel Dijkman
• Simone Merlin
• Max Welling
• Fatih Porikli

This work presents a data-driven approach for the indoor localization of an observer on a 2D topological map of the environment. State-of-the-art techniques may yield accurate estimates only when they are tailor-made for a specific data modality like camera-based system that prevents their applicability to broader domains. Here, we establish a modality-agnostic framework (called OT-Isomap) and formulate the localization problem in the context of parametric manifold learning while leveraging optimal transportation. This framework allows jointly learning a low-dimensional embedding as well as correspondences with a topological map. We examine the generalizability of the proposed algorithm by applying it to data from diverse modalities such as image sequences and radio frequency signals. The experimental results demonstrate decimeter-level accuracy for localization using different sensory inputs.

ICLR Conference 2021 Conference Paper

Probabilistic Numeric Convolutional Neural Networks

• Marc Anton Finzi
• Roberto Bondesan
• Max Welling

Continuous input signals like images and time series that are irregularly sampled or have missing values are challenging for existing deep learning methods. Coherently defined feature representations must depend on the values in unobserved regions of the input. Drawing from the work in probabilistic numerics, we propose Probabilistic Numeric Convolutional Neural Networks which represent features as Gaussian processes, providing a probabilistic description of discretization error. We then define a convolutional layer as the evolution of a PDE defined on this GP, followed by a nonlinearity. This approach also naturally admits steerable equivariant convolutions under e.g. the rotation group. In experiments we show that our approach yields a $3\times$ reduction of error from the previous state of the art on the SuperPixel-MNIST dataset and competitive performance on the medical time series dataset PhysioNet2012.

ICML Conference 2021 Conference Paper

Self Normalizing Flows

• T. Anderson Keller 0001
• Jorn W. T. Peters
• Priyank Jaini
• Emiel Hoogeboom
• Patrick Forré
• Max Welling

Efficient gradient computation of the Jacobian determinant term is a core problem in many machine learning settings, and especially so in the normalizing flow framework. Most proposed flow models therefore either restrict to a function class with easy evaluation of the Jacobian determinant, or an efficient estimator thereof. However, these restrictions limit the performance of such density models, frequently requiring significant depth to reach desired performance levels. In this work, we propose \emph{Self Normalizing Flows}, a flexible framework for training normalizing flows by replacing expensive terms in the gradient by learned approximate inverses at each layer. This reduces the computational complexity of each layer’s exact update from $\mathcal{O}(D^3)$ to $\mathcal{O}(D^2)$, allowing for the training of flow architectures which were otherwise computationally infeasible, while also providing efficient sampling. We show experimentally that such models are remarkably stable and optimize to similar data likelihood values as their exact gradient counterparts, while training more quickly and surpassing the performance of functionally constrained counterparts.

ICML Conference 2021 Conference Paper

The Hintons in your Neural Network: a Quantum Field Theory View of Deep Learning

• Roberto Bondesan
• Max Welling

In this work we develop a quantum field theory formalism for deep learning, where input signals are encoded in Gaussian states, a generalization of Gaussian processes which encode the agent’s uncertainty about the input signal. We show how to represent linear and non-linear layers as unitary quantum gates, and interpret the fundamental excitations of the quantum model as particles, dubbed “Hintons”. On top of opening a new perspective and techniques for studying neural networks, the quantum formulation is well suited for optical quantum computing, and provides quantum deformations of neural networks that can be run efficiently on those devices. Finally, we discuss a semi-classical limit of the quantum deformed models which is amenable to classical simulation.

NeurIPS Conference 2021 Conference Paper

Topographic VAEs learn Equivariant Capsules

• T. Anderson Keller
• Max Welling

In this work we seek to bridge the concepts of topographic organization and equivariance in neural networks. To accomplish this, we introduce the Topographic VAE: a novel method for efficiently training deep generative models with topographically organized latent variables. We show that such a model indeed learns to organize its activations according to salient characteristics such as digit class, width, and style on MNIST. Furthermore, through topographic organization over time (i. e. temporal coherence), we demonstrate how predefined latent space transformation operators can be encouraged for observed transformed input sequences -- a primitive form of unsupervised learned equivariance. We demonstrate that this model successfully learns sets of approximately equivariant features (i. e. "capsules") directly from sequences and achieves higher likelihood on correspondingly transforming test sequences. Equivariance is verified quantitatively by measuring the approximate commutativity of the inference network and the sequence transformations. Finally, we demonstrate approximate equivariance to complex transformations, expanding upon the capabilities of existing group equivariant neural networks.

JMLR Journal 2020 Journal Article

Ancestral Gumbel-Top-k Sampling for Sampling Without Replacement

• Wouter Kool
• Herke van Hoof
• Max Welling

We develop ancestral Gumbel-Top-$k$ sampling: a generic and efficient method for sampling without replacement from discrete-valued Bayesian networks, which includes multivariate discrete distributions, Markov chains and sequence models. The method uses an extension of the Gumbel-Max trick to sample without replacement by finding the top $k$ of perturbed log-probabilities among all possible configurations of a Bayesian network. Despite the exponentially large domain, the algorithm has a complexity linear in the number of variables and sample size $k$. Our algorithm allows to set the number of parallel processors $m$, to trade off the number of iterations versus the total cost (iterations times $m$) of running the algorithm. For $m = 1$ the algorithm has minimum total cost, whereas for $m = k$ the number of iterations is minimized, and the resulting algorithm is known as Stochastic Beam Search. We provide extensions of the algorithm and discuss a number of related algorithms. We analyze the properties of ancestral Gumbel-Top-$k$ sampling and compare against alternatives on randomly generated Bayesian networks with different levels of connectivity. In the context of (deep) sequence models, we show its use as a method to generate diverse but high-quality translations and statistical estimates of translation quality and entropy. [abs] [ pdf ][ bib ] [ code ] &copy JMLR 2020. ( edit, beta )

ICLR Conference 2020 Conference Paper

Batch-shaping for learning conditional channel gated networks

• Babak Ehteshami Bejnordi
• Tijmen Blankevoort
• Max Welling

We present a method that trains large capacity neural networks with significantly improved accuracy and lower dynamic computational cost. This is achieved by gating the deep-learning architecture on a fine-grained-level. Individual convolutional maps are turned on/off conditionally on features in the network. To achieve this, we introduce a new residual block architecture that gates convolutional channels in a fine-grained manner. We also introduce a generally applicable tool batch-shaping that matches the marginal aggregate posteriors of features in a neural network to a pre-specified prior distribution. We use this novel technique to force gates to be more conditional on the data. We present results on CIFAR-10 and ImageNet datasets for image classification, and Cityscapes for semantic segmentation. Our results show that our method can slim down large architectures conditionally, such that the average computational cost on the data is on par with a smaller architecture, but with higher accuracy. In particular, on ImageNet, our ResNet50 and ResNet34 gated networks obtain 74.60% and 72.55% top-1 accuracy compared to the 69.76% accuracy of the baseline ResNet18 model, for similar complexity. We also show that the resulting networks automatically learn to use more features for difficult examples and fewer features for simple examples.

NeurIPS Conference 2020 Conference Paper

Bayesian Bits: Unifying Quantization and Pruning

• Mart Van Baalen
• Christos Louizos
• Markus Nagel
• Rana Ali Amjad
• Ying Wang
• Tijmen Blankevoort
• Max Welling

We introduce Bayesian Bits, a practical method for joint mixed precision quantization and pruning through gradient based optimization. Bayesian Bits employs a novel decomposition of the quantization operation, which sequentially considers doubling the bit width. At each new bit width, the residual error between the full precision value and the previously rounded value is quantized. We then decide whether or not to add this quantized residual error for a higher effective bit width and lower quantization noise. By starting with a power-of-two bit width, this decomposition will always produce hardware-friendly configurations, and through an additional 0-bit option, serves as a unified view of pruning and quantization. Bayesian Bits then introduces learnable stochastic gates, which collectively control the bit width of the given tensor. As a result, we can obtain low bit solutions by performing approximate inference over the gates, with prior distributions that encourage most of them to be switched off. We experimentally validate our proposed method on several benchmark datasets and show that we can learn pruned, mixed precision networks that provide a better trade-off between accuracy and efficiency than their static bit width equivalents.

ICLR Conference 2020 Conference Paper

Contrastive Learning of Structured World Models

• Thomas Kipf
• Elise van der Pol
• Max Welling

A structured understanding of our world in terms of objects, relations, and hierarchies is an important component of human cognition. Learning such a structured world model from raw sensory data remains a challenge. As a step towards this goal, we introduce Contrastively-trained Structured World Models (C-SWMs). C-SWMs utilize a contrastive approach for representation learning in environments with compositional structure. We structure each state embedding as a set of object representations and their relations, modeled by a graph neural network. This allows objects to be discovered from raw pixel observations without direct supervision as part of the learning process. We evaluate C-SWMs on compositional environments involving multiple interacting objects that can be manipulated independently by an agent, simple Atari games, and a multi-object physics simulation. Our experiments demonstrate that C-SWMs can overcome limitations of models based on pixel reconstruction and outperform typical representatives of this model class in highly structured environments, while learning interpretable object-based representations.

ICLR Conference 2020 Conference Paper

Estimating Gradients for Discrete Random Variables by Sampling without Replacement

• Wouter Kool 0001
• Herke van Hoof
• Max Welling

We derive an unbiased estimator for expectations over discrete random variables based on sampling without replacement, which reduces variance as it avoids duplicate samples. We show that our estimator can be derived as the Rao-Blackwellization of three different estimators. Combining our estimator with REINFORCE, we obtain a policy gradient estimator and we reduce its variance using a built-in control variate which is obtained without additional model evaluations. The resulting estimator is closely related to other gradient estimators. Experiments with a toy problem, a categorical Variational Auto-Encoder and a structured prediction problem show that our estimator is the only estimator that is consistently among the best estimators in both high and low entropy settings.

NeurIPS Conference 2020 Conference Paper

Experimental design for MRI by greedy policy search

• Tim Bakker
• Herke van Hoof
• Max Welling

In today’s clinical practice, magnetic resonance imaging (MRI) is routinely accelerated through subsampling of the associated Fourier domain. Currently, the construction of these subsampling strategies - known as experimental design - relies primarily on heuristics. We propose to learn experimental design strategies for accelerated MRI with policy gradient methods. Unexpectedly, our experiments show that a simple greedy approximation of the objective leads to solutions nearly on-par with the more general non-greedy approach. We offer a partial explanation for this phenomenon rooted in greater variance in the non-greedy objective's gradient estimates, and experimentally verify that this variance hampers non-greedy models in adapting their policies to individual MR images. We empirically show that this adaptivity is key to improving subsampling designs.

ICLR Conference 2020 Conference Paper

Gradient $\ell_1$ Regularization for Quantization Robustness

• Milad Alizadeh
• Arash Behboodi
• Mart van Baalen
• Christos Louizos
• Tijmen Blankevoort
• Max Welling

We analyze the effect of quantizing weights and activations of neural networks on their loss and derive a simple regularization scheme that improves robustness against post-training quantization. By training quantization-ready networks, our approach enables storing a single set of weights that can be quantized on-demand to different bit-widths as energy and memory requirements of the application change. Unlike quantization-aware training using the straight-through estimator that only targets a specific bit-width and requires access to training data and pipeline, our regularization-based method paves the way for ``on the fly'' post-training quantization to various bit-widths. We show that by modeling quantization as a $\ell_\infty$-bounded perturbation, the first-order term in the loss expansion can be regularized using the $\ell_1$-norm of gradients. We experimentally validate our method on different vision architectures on CIFAR-10 and ImageNet datasets and show that the regularization of a neural network using our method improves robustness against quantization noise.

ICML Conference 2020 Conference Paper

Involutive MCMC: a Unifying Framework

• Kirill Neklyudov
• Max Welling
• Evgenii Egorov
• Dmitry P. Vetrov

Markov Chain Monte Carlo (MCMC) is a computational approach to fundamental problems such as inference, integration, optimization, and simulation. The field has developed a broad spectrum of algorithms, varying in the way they are motivated, the way they are applied and how efficiently they sample. Despite all the differences, many of them share the same core principle, which we unify as the Involutive MCMC (iMCMC) framework. Building upon this, we describe a wide range of MCMC algorithms in terms of iMCMC, and formulate a number of “tricks” which one can use as design principles for developing new MCMC algorithms. Thus, iMCMC provides a unified view of many known MCMC algorithms, which facilitates the derivation of powerful extensions. We demonstrate the latter with two examples where we transform known reversible MCMC algorithms into more efficient irreversible ones.

NeurIPS Conference 2020 Conference Paper

MDP Homomorphic Networks: Group Symmetries in Reinforcement Learning

• Elise van der Pol
• Daniel Worrall
• Herke van Hoof
• Frans Oliehoek
• Max Welling

This paper introduces MDP homomorphic networks for deep reinforcement learning. MDP homomorphic networks are neural networks that are equivariant under symmetries in the joint state-action space of an MDP. Current approaches to deep reinforcement learning do not usually exploit knowledge about such structure. By building this prior knowledge into policy and value networks using an equivariance constraint, we can reduce the size of the solution space. We specifically focus on group-structured symmetries (invertible transformations). Additionally, we introduce an easy method for constructing equivariant network layers numerically, so the system designer need not solve the constraints by hand, as is typically done. We construct MDP homomorphic MLPs and CNNs that are equivariant under either a group of reflections or rotations. We show that such networks converge faster than unstructured baselines on CartPole, a grid world and Pong.

NeurIPS Conference 2020 Conference Paper

Natural Graph Networks

• Pim De Haan
• Taco S. Cohen
• Max Welling

A key requirement for graph neural networks is that they must process a graph in a way that does not depend on how the graph is described. Traditionally this has been taken to mean that a graph network must be equivariant to node permutations. Here we show that instead of equivariance, the more general concept of naturality is sufficient for a graph network to be well-defined, opening up a larger class of graph networks. We define global and local natural graph networks, the latter of which are as scalable as conventional message passing graph neural networks while being more flexible. We give one practical instantiation of a natural network on graphs which uses an equivariant message network parameterization, yielding good performance on several benchmarks.

NeurIPS Conference 2020 Conference Paper

SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks

• Fabian Fuchs
• Daniel Worrall
• Volker Fischer
• Max Welling

We introduce the SE(3)-Transformer, a variant of the self-attention module for 3D point-clouds, which is equivariant under continuous 3D roto-translations. Equivariance is important to ensure stable and predictable performance in the presence of nuisance transformations of the data input. A positive corollary of equivariance is increased weight-tying within the model. The SE(3)-Transformer leverages the benefits of self-attention to operate on large point clouds with varying number of points, while guaranteeing SE(3)-equivariance for robustness. We evaluate our model on a toy N-body particle simulation dataset, showcasing the robustness of the predictions under rotations of the input. We further achieve competitive performance on two real-world datasets, ScanObjectNN and QM9. In all cases, our model outperforms a strong, non-equivariant attention baseline and an equivariant model without attention.

NeurIPS Conference 2020 Conference Paper

SurVAE Flows: Surjections to Bridge the Gap between VAEs and Flows

• Didrik Nielsen
• Priyank Jaini
• Emiel Hoogeboom
• Ole Winther
• Max Welling

Normalizing flows and variational autoencoders are powerful generative models that can represent complicated density functions. However, they both impose constraints on the models: Normalizing flows use bijective transformations to model densities whereas VAEs learn stochastic transformations that are non-invertible and thus typically do not provide tractable estimates of the marginal likelihood. In this paper, we introduce SurVAE Flows: A modular framework of composable transformations that encompasses VAEs and normalizing flows. SurVAE Flows bridge the gap between normalizing flows and VAEs with surjective transformations, wherein the transformations are deterministic in one direction -- thereby allowing exact likelihood computation, and stochastic in the reverse direction -- hence providing a lower bound on the corresponding likelihood. We show that several recently proposed methods, including dequantization and augmented normalizing flows, can be expressed as SurVAE Flows. Finally, we introduce common operations such as the max value, the absolute value, sorting and stochastic permutation as composable layers in SurVAE Flows.

NeurIPS Conference 2020 Conference Paper

The Convolution Exponential and Generalized Sylvester Flows

• Emiel Hoogeboom
• Victor Garcia Satorras
• Jakub Tomczak
• Max Welling

This paper introduces a new method to build linear flows, by taking the exponential of a linear transformation. This linear transformation does not need to be invertible itself, and the exponential has the following desirable properties: it is guaranteed to be invertible, its inverse is straightforward to compute and the log Jacobian determinant is equal to the trace of the linear transformation. An important insight is that the exponential can be computed implicitly, which allows the use of convolutional layers. Using this insight, we develop new invertible transformations named convolution exponentials and graph convolution exponentials, which retain the equivariance of their underlying transformations. In addition, we generalize Sylvester Flows and propose Convolutional Sylvester Flows which are based on the generalization and the convolution exponential as basis change. Empirically, we show that the convolution exponential outperforms other linear transformations in generative flows on CIFAR10 and the graph convolution exponential improves the performance of graph normalizing flows. In addition, we show that Convolutional Sylvester Flows improve performance over residual flows as a generative flow model measured in log-likelihood.

ICLR Conference 2020 Conference Paper

To Relieve Your Headache of Training an MRF, Take AdVIL

• Chongxuan Li
• Chao Du
• Kun Xu 0004
• Max Welling
• Jun Zhu 0001
• Bo Zhang 0010

We propose a black-box algorithm called {\it Adversarial Variational Inference and Learning} (AdVIL) to perform inference and learning on a general Markov random field (MRF). AdVIL employs two variational distributions to approximately infer the latent variables and estimate the partition function of an MRF, respectively. The two variational distributions provide an estimate of the negative log-likelihood of the MRF as a minimax optimization problem, which is solved by stochastic gradient descent. AdVIL is proven convergent under certain conditions. On one hand, compared with contrastive divergence, AdVIL requires a minimal assumption about the model structure and can deal with a broader family of MRFs. On the other hand, compared with existing black-box methods, AdVIL provides a tighter estimate of the log partition function and achieves much better empirical results.

JAIR Journal 2020 Journal Article

Variational Bayes In Private Settings (VIPS)

• Mijung Park
• James Foulds
• Kamalika Chaudhuri
• Max Welling

Many applications of Bayesian data analysis involve sensitive information such as personal documents or medical records, motivating methods which ensure that privacy is protected. We introduce a general privacy-preserving framework for Variational Bayes (VB), a widely used optimization-based Bayesian inference method. Our framework respects differential privacy, the gold-standard privacy criterion, and encompasses a large class of probabilistic models, called the Conjugate Exponential (CE) family. We observe that we can straightforwardly privatise VB’s approximate posterior distributions for models in the CE family, by perturbing the expected sufficient statistics of the complete-data likelihood. For a broadly-used class of non-CE models, those with binomial likelihoods, we show how to bring such models into the CE family, such that inferences in the modified model resemble the private variational Bayes algorithm as closely as possible, using the Pólya-Gamma data augmentation scheme. The iterative nature of variational Bayes presents a further challenge since iterations increase the amount of noise needed. We overcome this by combining: (1) an improved composition method for differential privacy, called the moments accountant, which provides a tight bound on the privacy cost of multiple VB iterations and thus significantly decreases the amount of additive noise; and (2) the privacy amplification effect of subsampling mini-batches from large-scale data in stochastic learning. We empirically demonstrate the effectiveness of our method in CE and non-CE models including latent Dirichlet allocation, Bayesian logistic regression, and sigmoid belief networks, evaluated on real-world datasets.

IJCAI Conference 2020 Conference Paper

Variational Bayes in Private Settings (VIPS) (Extended Abstract)

• James R. Foulds
• Mijung Park
• Kamalika Chaudhuri
• Max Welling

Many applications of Bayesian data analysis involve sensitive information such as personal documents or medical records, motivating methods which ensure that privacy is protected. We introduce a general privacy-preserving framework for Variational Bayes (VB), a widely used optimization-based Bayesian inference method. Our framework respects differential privacy, the gold-standard privacy criterion. The iterative nature of variational Bayes presents a challenge since iterations increase the amount of noise needed to ensure privacy. We overcome this by combining: (1) an improved composition method, called the moments accountant, and (2) the privacy amplification effect of subsampling mini-batches from large-scale data in stochastic learning. We empirically demonstrate the effectiveness of our method on LDA topic models, evaluated on Wikipedia. In the full paper we extend our method to a broad class of models, including Bayesian logistic regression and sigmoid belief networks.

NeurIPS Conference 2019 Conference Paper

Combinatorial Bayesian Optimization using the Graph Cartesian Product

• Changyong Oh
• Jakub Tomczak
• Efstratios Gavves
• Max Welling

This paper focuses on Bayesian Optimization (BO) for objectives on combinatorial search spaces, including ordinal and categorical variables. Despite the abundance of potential applications of Combinatorial BO, including chipset configuration search and neural architecture search, only a handful of methods have been pro- posed. We introduce COMBO, a new Gaussian Process (GP) BO. COMBO quantifies “smoothness” of functions on combinatorial search spaces by utilizing a combinatorial graph. The vertex set of the combinatorial graph consists of all possible joint assignments of the variables, while edges are constructed using the graph Cartesian product of the sub-graphs that represent the individual variables. On this combinatorial graph, we propose an ARD diffusion kernel with which the GP is able to model high-order interactions between variables leading to better performance. Moreover, using the Horseshoe prior for the scale parameter in the ARD diffusion kernel results in an effective variable selection procedure, making COMBO suitable for high dimensional problems. Computationally, in COMBO the graph Cartesian product allows the Graph Fourier Transform calculation to scale linearly instead of exponentially. We validate COMBO in a wide array of real- istic benchmarks, including weighted maximum satisfiability problems and neural architecture search. COMBO outperforms consistently the latest state-of-the-art while maintaining computational and statistical efficiency

NeurIPS Conference 2019 Conference Paper

Combining Generative and Discriminative Models for Hybrid Inference

• Victor Garcia Satorras
• Zeynep Akata
• Max Welling

A graphical model is a structured representation of the data generating process. The traditional method to reason over random variables is to perform inference in this graphical model. However, in many cases the generating process is only a poor approximation of the much more complex true data generating process, leading to suboptimal estimation. The subtleties of the generative process are however captured in the data itself and we can ``learn to infer'', that is, learn a direct mapping from observations to explanatory latent variables. In this work we propose a hybrid model that combines graphical inference with a learned inverse model, which we structure as in a graph neural network, while the iterative algorithm as a whole is formulated as a recurrent neural network. By using cross-validation we can automatically balance the amount of work performed by graphical inference versus learned inference. We apply our ideas to the Kalman filter, a Gaussian hidden Markov model for time sequences, and show, among other things, that our model can estimate the trajectory of a noisy chaotic Lorenz Attractor much more accurately than either the learned or graphical inference run in isolation.

NeurIPS Conference 2019 Conference Paper

Deep Scale-spaces: Equivariance Over Scale

• Daniel Worrall
• Max Welling

We introduce deep scale-spaces, a generalization of convolutional neural networks, exploiting the scale symmetry structure of conventional image recognition tasks. Put plainly, the class of an image is invariant to the scale at which it is viewed. We construct scale equivariant cross-correlations based on a principled extension of convolutions, grounded in the theory of scale-spaces and semigroups. As a very basic operation, these cross-correlations can be used in almost any modern deep learning architecture in a plug-and-play manner. We demonstrate our networks on the Patch Camelyon and Cityscapes datasets, to prove their utility and perform introspective studies to further understand their properties.

UAI Conference 2019 Conference Paper

Differentiable Probabilistic Models of Scientific Imaging with the Fourier Slice Theorem

• Karen Ullrich
• Rianne van den Berg
• Marcus A. Brubaker
• David J. Fleet
• Max Welling

Scientific imaging techniques such as optical and electron microscopy and computed tomography (CT) scanning are used to study the 3D structure of an object through 2D observations. These observations are related to the original 3D object through orthogonal integral projections. For common 3D reconstruction algorithms, computational efficiency requires the modeling of the 3D structures to take place in Fourier space by applying the Fourier slice theorem. At present, it is unclear how to differentiate through the projection operator, and hence current learning algorithms can not rely on gradient based methods to optimize 3D structure models. In this paper we show how back-propagation through the projection operator in Fourier space can be achieved. We demonstrate the validity of the approach with experiments on 3D reconstruction of proteins. We further extend our approach to learning probabilistic models of 3D objects. This allows us to predict regions of low sampling rates or estimate noise. A higher sample efficiency can be reached by utilizing the learned uncertainties of the 3D structure as an unsupervised estimate of the model fit. Finally, we demonstrate how the reconstruction algorithm can be extended with an amortized inference scheme on unknown attributes such as object pose. Through empirical studies we show that joint inference of the 3D structure and the object pose becomes more difficult when the ground truth object contains more symmetries. Due to the presence of for instance (approximate) rotational symmetries, the pose estimation can easily get stuck in local optima, inhibiting a fine-grained high-quality estimate of the 3D structure.

ICML Conference 2019 Conference Paper

Emerging Convolutions for Generative Normalizing Flows

• Emiel Hoogeboom
• Rianne van den Berg
• Max Welling

Generative flows are attractive because they admit exact likelihood optimization and efficient image synthesis. Recently, Kingma & Dhariwal (2018) demonstrated with Glow that generative flows are capable of generating high quality images. We generalize the 1 {\texttimes} 1 convolutions proposed in Glow to invertible d {\texttimes} d convolutions, which are more flexible since they operate on both channel and spatial axes. We propose two methods to produce invertible convolutions, that have receptive fields identical to standard convolutions: Emerging convolutions are obtained by chaining specific autoregressive convolutions, and periodic convolutions are decoupled in the frequency domain. Our experiments show that the flexibility of d {\texttimes} d convolutions significantly improves the performance of generative flow models on galaxy images, CIFAR10 and ImageNet.

ICML Conference 2019 Conference Paper

Gauge Equivariant Convolutional Networks and the Icosahedral CNN

• Taco Cohen
• Maurice Weiler
• Berkay Kicanaoglu
• Max Welling

The principle of equivariance to symmetry transformations enables a theoretically grounded approach to neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical imaging problems that exhibit symmetries. Here we show how this principle can be extended beyond global symmetries to local gauge transformations. This enables the development of a very general class of convolutional neural networks on manifolds that depend only on the intrinsic geometry, and which includes many popular methods from equivariant and geometric deep learning. We implement gauge equivariant CNNs for signals defined on the surface of the icosahedron, which provides a reasonable approximation of the sphere. By choosing to work with this very regular manifold, we are able to implement the gauge equivariant convolution using a single conv2d call, making it a highly scalable and practical alternative to Spherical CNNs. Using this method, we demonstrate substantial improvements over previous methods on the task of segmenting omnidirectional images and global climate patterns.

NeurIPS Conference 2019 Conference Paper

Integer Discrete Flows and Lossless Compression

• Emiel Hoogeboom
• Jorn Peters
• Rianne van den Berg
• Max Welling

Lossless compression methods shorten the expected representation size of data without loss of information, using a statistical model. Flow-based models are attractive in this setting because they admit exact likelihood optimization, which is equivalent to minimizing the expected number of bits per message. However, conventional flows assume continuous data, which may lead to reconstruction errors when quantized for compression. For that reason, we introduce a flow-based generative model for ordinal discrete data called Integer Discrete Flow (IDF): a bijective integer map that can learn rich transformations on high-dimensional data. As building blocks for IDFs, we introduce a flexible transformation layer called integer discrete coupling. Our experiments show that IDFs are competitive with other flow-based generative models. Furthermore, we demonstrate that IDF based compression achieves state-of-the-art lossless compression rates on CIFAR10, ImageNet32, and ImageNet64. To the best of our knowledge, this is the first lossless compression method that uses invertible neural networks.

NeurIPS Conference 2019 Conference Paper

Invert to Learn to Invert

• Patrick Putzky
• Max Welling

Iterative learning to infer approaches have become popular solvers for inverse problems. However, their memory requirements during training grow linearly with model depth, limiting in practice model expressiveness. In this work, we propose an iterative inverse model with constant memory that relies on invertible networks to avoid storing intermediate activations. As a result, the proposed approach allows us to train models with 400 layers on 3D volumes in an MRI image reconstruction task. In experiments on a public data set, we demonstrate that these deeper, and thus more expressive, networks perform state-of-the-art image reconstruction.

UAI Conference 2019 Conference Paper

Sinkhorn AutoEncoders

• Giorgio Patrini
• Rianne van den Berg
• Patrick Forré
• Marcello Carioni
• Samarth Bhargav 0001
• Max Welling
• Tim Genewein
• Frank Nielsen

Optimal transport offers an alternative to maximum likelihood for learning generative autoencoding models. We show that minimizing the $p$-Wasserstein distance between the generator and the true data distribution is equivalent to the unconstrained min-min optimization of the $p$-Wasserstein distance between the encoder aggregated posterior and the prior in latent space, plus a reconstruction error. We also identify the role of its trade-off hyperparameter as the capacity of the generator: its Lipschitz constant. Moreover, we prove that optimizing the encoder over any class of universal approximators, such as deterministic neural networks, is enough to come arbitrarily close to the optimum. We therefore advertise this framework, which holds for any metric space and prior, as a sweet-spot of current generative autoencoding objectives. We then introduce the Sinkhorn autoencoder (SAE), which approximates and minimizes the $p$-Wasserstein distance in latent space via backprogation through the Sinkhorn algorithm. SAE directly works on samples, i. e. it models the aggregated posterior as an implicit distribution, with no need for a reparameterization trick for gradients estimations. SAE is thus able to work with different metric spaces and priors with minimal adaptations. We demonstrate the flexibility of SAE on latent spaces with different geometries and priors and compare with other methods on benchmark data sets.

ICML Conference 2019 Conference Paper

Stochastic Beams and Where To Find Them: The Gumbel-Top-k Trick for Sampling Sequences Without Replacement

• Wouter Kool 0001
• Herke van Hoof
• Max Welling

The well-known Gumbel-Max trick for sampling from a categorical distribution can be extended to sample $k$ elements without replacement. We show how to implicitly apply this ’Gumbel-Top-$k$’ trick on a factorized distribution over sequences, allowing to draw exact samples without replacement using a Stochastic Beam Search. Even for exponentially large domains, the number of model evaluations grows only linear in $k$ and the maximum sampled sequence length. The algorithm creates a theoretical connection between sampling and (deterministic) beam search and can be used as a principled intermediate alternative. In a translation task, the proposed method compares favourably against alternatives to obtain diverse yet good quality translations. We show that sequences sampled without replacement can be used to construct low-variance estimators for expected sentence-level BLEU score and model entropy.

NeurIPS Conference 2019 Conference Paper

The Functional Neural Process

• Christos Louizos
• Xiahan Shi
• Klamer Schutte
• Max Welling

We present a new family of exchangeable stochastic processes, the Functional Neural Processes (FNPs). FNPs model distributions over functions by learning a graph of dependencies on top of latent representations of the points in the given dataset. In doing so, they define a Bayesian model without explicitly positing a prior distribution over latent global parameters; they instead adopt priors over the relational structure of the given dataset, a task that is much simpler. We show how we can learn such models from data, demonstrate that they are scalable to large datasets through mini-batch optimization and describe how we can make predictions for new points via their posterior predictive distribution. We experimentally evaluate FNPs on the tasks of toy regression and image classification and show that, when compared to baselines that employ global latent parameters, they offer both competitive predictions as well as more robust uncertainty estimates.

NeurIPS Conference 2018 Conference Paper

3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data

• Maurice Weiler
• Mario Geiger
• Max Welling
• Wouter Boomsma
• Taco Cohen

We present a convolutional network that is equivariant to rigid body motions. The model uses scalar-, vector-, and tensor fields over 3D Euclidean space to represent data, and equivariant convolutions to map between such representations. These SE(3)-equivariant convolutions utilize kernels which are parameterized as a linear combination of a complete steerable kernel basis, which is derived analytically in this paper. We prove that equivariant convolutions are the most general equivariant linear maps between fields over R^3. Our experimental results confirm the effectiveness of 3D Steerable CNNs for the problem of amino acid propensity prediction and protein structure classification, both of which have inherent SE(3) symmetry.

ICML Conference 2018 Conference Paper

Attention-based Deep Multiple Instance Learning

• Maximilian Ilse
• Jakub M. Tomczak
• Max Welling

Multiple instance learning (MIL) is a variation of supervised learning where a single class label is assigned to a bag of instances. In this paper, we state the MIL problem as learning the Bernoulli distribution of the bag label where the bag label probability is fully parameterized by neural networks. Furthermore, we propose a neural network-based permutation-invariant aggregation operator that corresponds to the attention mechanism. Notably, an application of the proposed attention-based operator provides insight into the contribution of each instance to the bag label. We show empirically that our approach achieves comparable performance to the best MIL methods on benchmark MIL datasets and it outperforms other methods on a MNIST-based MIL dataset and two real-life histopathology datasets without sacrificing interpretability.

ICML Conference 2018 Conference Paper

BOCK: Bayesian Optimization with Cylindrical Kernels

• ChangYong Oh
• Efstratios Gavves
• Max Welling

A major challenge in Bayesian Optimization is the boundary issue where an algorithm spends too many evaluations near the boundary of its search space. In this paper, we propose BOCK, Bayesian Optimization with Cylindrical Kernels, whose basic idea is to transform the ball geometry of the search space using a cylindrical transformation. Because of the transformed geometry, the Gaussian Process-based surrogate model spends less budget searching near the boundary, while concentrating its efforts relatively more near the center of the search region, where we expect the solution to be located. We evaluate BOCK extensively, showing that it is not only more accurate and efficient, but it also scales successfully to problems with a dimensionality as high as 500. We show that the better accuracy and scalability of BOCK even allows optimizing modestly sized neural network layers, as well as neural network hyperparameters.

NeurIPS Conference 2018 Conference Paper

Graphical Generative Adversarial Networks

• Chongxuan Li
• Max Welling
• Jun Zhu
• Bo Zhang

We propose Graphical Generative Adversarial Networks (Graphical-GAN) to model structured data. Graphical-GAN conjoins the power of Bayesian networks on compactly representing the dependency structures among random variables and that of generative adversarial networks on learning expressive dependency functions. We introduce a structured recognition model to infer the posterior distribution of latent variables given observations. We generalize the Expectation Propagation (EP) algorithm to learn the generative model and recognition model jointly. Finally, we present two important instances of Graphical-GAN, i. e. Gaussian Mixture GAN (GMGAN) and State Space GAN (SSGAN), which can successfully learn the discrete and temporal structures on visual datasets, respectively.

ICML Conference 2018 Conference Paper

Neural Relational Inference for Interacting Systems

• Thomas Kipf
• Ethan Fetaya
• Kuan-Chieh Wang
• Max Welling
• Richard S. Zemel

Interacting systems are prevalent in nature, from dynamical systems in physics to complex societal dynamics. The interplay of components can give rise to complex behavior, which can often be explained using a simple model of the system’s constituent parts. In this work, we introduce the neural relational inference (NRI) model: an unsupervised model that learns to infer interactions while simultaneously learning the dynamics purely from observational data. Our model takes the form of a variational auto-encoder, in which the latent code represents the underlying interaction graph and the reconstruction is based on graph neural networks. In experiments on simulated physical systems, we show that our NRI model can accurately recover ground-truth interactions in an unsupervised manner. We further demonstrate that we can find an interpretable structure and predict complex dynamics in real motion capture and sports tracking data.

ICLR Conference 2018 Conference Paper

Spherical CNNs

• Taco Cohen
• Mario Geiger
• Jonas Köhler 0001
• Max Welling

Convolutional Neural Networks (CNNs) have become the method of choice for learning problems involving 2D planar images. However, a number of problems of recent interest have created a demand for models that can analyze spherical images. Examples include omnidirectional vision for drones, robots, and autonomous cars, molecular regression problems, and global weather and climate modelling. A naive application of convolutional networks to a planar projection of the spherical signal is destined to fail, because the space-varying distortions introduced by such a projection will make translational weight sharing ineffective. In this paper we introduce the building blocks for constructing spherical CNNs. We propose a definition for the spherical cross-correlation that is both expressive and rotation-equivariant. The spherical correlation satisfies a generalized Fourier theorem, which allows us to compute it efficiently using a generalized (non-commutative) Fast Fourier Transform (FFT) algorithm. We demonstrate the computational efficiency, numerical accuracy, and effectiveness of spherical CNNs applied to 3D model recognition and atomization energy regression.

UAI Conference 2018 Conference Paper

Sylvester Normalizing Flows for Variational Inference

• Rianne van den Berg
• Leonard Hasenclever
• Jakub M. Tomczak
• Max Welling

Variational inference relies on flexible approximate posterior distributions. Normalizing flows provide a general recipe to construct flexible variational posteriors. We introduce Sylvester normalizing flows, which can be seen as a generalization of planar flows. Sylvester normalizing flows remove the well-known single-unit bottleneck from planar flows, making a single transformation much more flexible. We compare the performance of Sylvester normalizing flows against planar flows and inverse autoregressive flows and demonstrate that they compare favorably on several datasets.

YNICL Journal 2017 Journal Article

3D scattering transforms for disease classification in neuroimaging

• Tameem Adel
• Taco Cohen
• Matthan Caan
• Max Welling

NeurIPS Conference 2017 Conference Paper

Bayesian Compression for Deep Learning

• Christos Louizos
• Karen Ullrich
• Max Welling

Compression and computational efficiency in deep learning have become a problem of great significance. In this work, we argue that the most principled and effective way to attack this problem is by adopting a Bayesian point of view, where through sparsity inducing priors we prune large parts of the network. We introduce two novelties in this paper: 1) we use hierarchical priors to prune nodes instead of individual weights, and 2) we use the posterior uncertainties to determine the optimal fixed point precision to encode the weights. Both factors significantly contribute to achieving the state of the art in terms of compression rates, while still staying competitive with methods designed to optimize for speed or energy efficiency.

NeurIPS Conference 2017 Conference Paper

Causal Effect Inference with Deep Latent-Variable Models

• Christos Louizos
• Uri Shalit
• Joris Mooij
• David Sontag
• Richard Zemel
• Max Welling

Learning individual-level causal effects from observational data, such as inferring the most effective medication for a specific patient, is a problem of growing importance for policy makers. The most important aspect of inferring causal effects from observational data is the handling of confounders, factors that affect both an intervention and its outcome. A carefully designed observational study attempts to measure all important confounders. However, even if one does not have direct access to all confounders, there may exist noisy and uncertain measurement of proxies for confounders. We build on recent advances in latent variable modeling to simultaneously estimate the unknown latent space summarizing the confounders and the causal effect. Our method is based on Variational Autoencoders (VAE) which follow the causal structure of inference with proxies. We show our method is significantly more robust than existing methods, and matches the state-of-the-art on previous benchmarks focused on individual treatment effects.

ICML Conference 2017 Conference Paper

Multiplicative Normalizing Flows for Variational Bayesian Neural Networks

• Christos Louizos
• Max Welling

We reinterpret multiplicative noise in neural networks as auxiliary random variables that augment the approximate posterior in a variational setting for Bayesian neural networks. We show that through this interpretation it is both efficient and straightforward to improve the approximation by employing normalizing flows while still allowing for local reparametrizations and a tractable lower bound. In experiments we show that with this new approximation we can significantly improve upon classical mean field for Bayesian neural networks on both predictive accuracy as well as predictive uncertainty.

ICML Conference 2016 Conference Paper

Group Equivariant Convolutional Networks

• Taco Cohen
• Max Welling

We introduce Group equivariant Convolutional Neural Networks (G-CNNs), a natural generalization of convolutional neural networks that reduces sample complexity by exploiting symmetries. G-CNNs use G-convolutions, a new type of layer that enjoys a substantially higher degree of weight sharing than regular convolution layers. G-convolutions increase the expressive capacity of the network without increasing the number of parameters. Group convolution layers are easy to use and can be implemented with negligible computational overhead for discrete groups generated by translations, reflections and rotations. G-CNNs achieve state of the art results on CIFAR10 and rotated MNIST.

JMLR Journal 2016 Journal Article

Herded Gibbs Sampling

• Yutian Chen
• Luke Bornn
• Nando de Freitas
• Mareija Eskelin
• Jing Fang
• Max Welling

The Gibbs sampler is one of the most popular algorithms for inference in statistical models. In this paper, we introduce a herding variant of this algorithm, called herded Gibbs, that is entirely deterministic. We prove that herded Gibbs has an $O(1/T)$ convergence rate for models with independent variables and for fully connected probabilistic graphical models. Herded Gibbs is shown to outperform Gibbs in the tasks of image denoising with MRFs and named entity recognition with CRFs. However, the convergence for herded Gibbs for sparsely connected probabilistic graphical models is still an open problem. [abs] [ pdf ][ bib ] &copy JMLR 2016. ( edit, beta )

NeurIPS Conference 2016 Conference Paper

Improved Variational Inference with Inverse Autoregressive Flow

• Durk Kingma
• Tim Salimans
• Rafal Jozefowicz
• Xi Chen
• Ilya Sutskever
• Max Welling

The framework of normalizing flows provides a general strategy for flexible variational inference of posteriors over latent variables. We propose a new type of normalizing flow, inverse autoregressive flow (IAF), that, in contrast to earlier published flows, scales well to high-dimensional latent spaces. The proposed flow consists of a chain of invertible transformations, where each transformation is based on an autoregressive neural network. In experiments, we show that IAF significantly improves upon diagonal Gaussian approximate posteriors. In addition, we demonstrate that a novel type of variational autoencoder, coupled with IAF, is competitive with neural autoregressive models in terms of attained log-likelihood on natural images, while allowing significantly faster synthesis.

UAI Conference 2016 Conference Paper

On the Theory and Practice of Privacy-Preserving Bayesian Data Analysis

• James R. Foulds
• Joseph Geumlek
• Max Welling
• Kamalika Chaudhuri

Bayesian inference has great promise for the privacy-preserving analysis of sensitive data, as posterior sampling automatically preserves differential privacy, an algorithmic notion of data privacy, under certain conditions (Dimitrakakis et al. , 2014; Wang et al. , 2015b). While this one posterior sample (OPS) approach elegantly provides privacy “for free, ” it is data inefficient in the sense of asymptotic relative efficiency (ARE). We show that a simple alternative based on the Laplace mechanism, the workhorse of differential privacy, is as asymptotically efficient as non-private posterior inference, under general assumptions. This technique also has practical advantages including efficient use of the privacy budget for MCMC. We demonstrate the practicality of our approach on a time-series analysis of sensitive military records from the Afghanistan and Iraq wars disclosed by the Wikileaks organization.

ICML Conference 2016 Conference Paper

Structured and Efficient Variational Deep Learning with Matrix Gaussian Posteriors

• Christos Louizos
• Max Welling

We introduce a variational Bayesian neural network where the parameters are governed via a probability distribution on random matrices. Specifically, we employ a matrix variate Gaussian (Gupta & Nagar ’99) parameter posterior distribution where we explicitly model the covariance among the input and output dimensions of each layer. Furthermore, with approximate covariance matrices we can achieve a more efficient way to represent those correlations that is also cheaper than fully factorized parameter posteriors. We further show that with the “local reprarametrization trick" (Kingma & Welling ’15) on this posterior distribution we arrive at a Gaussian Process (Rasmussen ’06) interpretation of the hidden units in each layer and we, similarly with (Gal & Ghahramani ’15), provide connections with deep Gaussian processes. We continue in taking advantage of this duality and incorporate “pseudo-data” (Snelson & Ghahramani ’05) in our model, which in turn allows for more efficient posterior sampling while maintaining the properties of the original model. The validity of the proposed approach is verified through extensive experiments.

ICLR Conference 2016 Conference Paper

The Variational Fair Autoencoder

• Christos Louizos
• Kevin Swersky
• Yujia Li 0001
• Max Welling
• Richard S. Zemel

We investigate the problem of learning representations that are invariant to certain nuisance or sensitive factors of variation in the data while retaining as much of the remaining information as possible. Our model is based on a variational autoencoding architecture with priors that encourage independence between sensitive and latent factors of variation. Any subsequent processing, such as classification, can then be performed on this purged latent representation. To remove any remaining dependencies we incorporate an additional penalty term based on the "Maximum Mean Discrepancy" (MMD) measure. We discuss how these architectures can be efficiently trained on data and show in experiments that this method is more effective than previous work in removing unwanted sources of variation while maintaining informative latent representations.

NeurIPS Conference 2015 Conference Paper

Bayesian dark knowledge

• Anoop Korattikara Balan
• Vivek Rathod
• Kevin Murphy
• Max Welling

We consider the problem of Bayesian parameter estimation for deep neural networks, which is important in problem settings where we may have little data, and/ or where we need accurate posterior predictive densities p(y|x, D), e. g. , for applications involving bandits or active learning. One simple approach to this is to use online Monte Carlo methods, such as SGLD (stochastic gradient Langevin dynamics). Unfortunately, such a method needs to store many copies of the parameters (which wastes memory), and needs to make predictions using many versions of the model (which wastes time). We describe a method for “distilling” a Monte Carlo approximation to the posterior predictive density into a more compact form, namely a single deep neural network. We compare to two very recent approaches to Bayesian neural networks, namely an approach based on expectation propagation [HLA15] and an approach based on variational Bayes [BCKW15]. Our method performs better than both of these, is much simpler to implement, and uses less computation at test time.

UAI Conference 2015 Conference Paper

Hamiltonian ABC

• Edward Meeds
• Robert Leenders
• Max Welling

Approximate Bayesian computation (ABC) is a powerful and elegant framework for performing inference in simulation-based models. However, due to the difficulty in scaling likelihood estimates, ABC remains useful for relatively lowdimensional problems. We introduce Hamiltonian ABC (HABC), a set of likelihood-free algorithms that apply recent advances in scaling Bayesian learning using Hamiltonian Monte Carlo (HMC) and stochastic gradients. We find that a small number forward simulations can effectively approximate the ABC gradient, allowing Hamiltonian dynamics to efficiently traverse parameter spaces. We also describe a new simple yet general approach of incorporating random seeds into the state of the Markov chain, further reducing the random walk behavior of HABC. We demonstrate HABC on several typical ABC problems, and show that HABC samples comparably to regular Bayesian inference using true gradients on a high-dimensional problem from machine learning.

ICML Conference 2015 Conference Paper

Harmonic Exponential Families on Manifolds

• Taco Cohen
• Max Welling

In a range of fields including the geosciences, molecular biology, robotics and computer vision, one encounters problems that involve random variables on manifolds. Currently, there is a lack of flexible probabilistic models on manifolds that are fast and easy to train. We define an extremely flexible class of exponential family distributions on manifolds such as the torus, sphere, and rotation groups, and show that for these distributions the gradient of the log-likelihood can be computed efficiently using a non-commutative generalization of the Fast Fourier Transform (FFT). We discuss applications to Bayesian camera motion estimation (where harmonic exponential families serve as conjugate priors), and modelling of the spatial distribution of earthquakes on the surface of the earth. Our experimental results show that harmonic densities yield a significantly higher likelihood than the best competing method, while being orders of magnitude faster to train.

ICML Conference 2015 Conference Paper

Markov Chain Monte Carlo and Variational Inference: Bridging the Gap

• Tim Salimans
• Diederik P. Kingma
• Max Welling

Recent advances in stochastic gradient variational inference have made it possible to perform variational Bayesian inference with posterior approximations containing auxiliary random variables. This enables us to explore a new synthesis of variational inference and Monte Carlo methods where we incorporate one or more steps of MCMC into our variational approximation. By doing so we obtain a rich class of inference algorithms bridging the gap between variational methods and MCMC, and offering the best of both worlds: fast posterior approximation through the maximization of an explicit objective, with the option of trading off additional computation for additional accuracy. We describe the theoretical foundations that make this possible and show some promising first results.

NeurIPS Conference 2015 Conference Paper

Optimization Monte Carlo: Efficient and Embarrassingly Parallel Likelihood-Free Inference

• Ted Meeds
• Max Welling

We describe an embarrassingly parallel, anytime Monte Carlo method for likelihood-free models. The algorithm starts with the view that the stochasticity of the pseudo-samples generated by the simulator can be controlled externally by a vector of random numbers u, in such a way that the outcome, knowing u, is deterministic. For each instantiation of u we run an optimization procedure to minimize the distance between summary statistics of the simulator and the data. After reweighing these samples using the prior and the Jacobian (accounting for the change of volume in transforming from the space of summary statistics to the space of parameters) we show that this weighted ensemble represents a Monte Carlo estimate of the posterior distribution. The procedure can be run embarrassingly parallel (each node handling one sample) and anytime (by allocating resources to the worst performing sample). The procedure is validated on six experiments.

NeurIPS Conference 2015 Conference Paper

Variational Dropout and the Local Reparameterization Trick

• Durk Kingma
• Tim Salimans
• Max Welling

We explore an as yet unexploited opportunity for drastically improving the efficiency of stochastic gradient variational Bayes (SGVB) with global model parameters. Regular SGVB estimators rely on sampling of parameters once per minibatch of data, and have variance that is constant w. r. t. the minibatch size. The efficiency of such estimators can be drastically improved upon by translating uncertainty about global parameters into local noise that is independent across datapoints in the minibatch. Such reparameterizations with local noise can be trivially parallelized and have variance that is inversely proportional to the minibatch size, generally leading to much faster convergence. We find an important connection with regularization by dropout: the original Gaussian dropout objective corresponds to SGVB with local noise, a scale-invariant prior and proportionally fixed posterior variance. Our method allows inference of more flexibly parameterized posteriors; specifically, we propose \emph{variational dropout}, a generalization of Gaussian dropout, but with a more flexibly parameterized posterior, often leading to better generalization. The method is demonstrated through several experiments.

ICML Conference 2014 Conference Paper

Austerity in MCMC Land: Cutting the Metropolis-Hastings Budget

• Anoop Korattikara Balan
• Yutian Chen 0001
• Max Welling

Can we make Bayesian posterior MCMC sampling more efficient when faced with very large datasets? We argue that computing the likelihood for N datapoints in the Metropolis-Hastings (MH) test to reach a single binary decision is computationally inefficient. We introduce an approximate MH rule based on a sequential hypothesis test that allows us to accept or reject samples with high confidence using only a fraction of the data required for the exact MH rule. While this method introduces an asymptotic bias, we show that this bias can be controlled and is more than offset by a decrease in variance due to our ability to draw more samples per unit of time.

ICLR Conference 2014 Conference Paper

Auto-Encoding Variational Bayes

• Diederik P. Kingma
• Max Welling

Can we efficiently learn the parameters of directed probabilistic models, in the presence of continuous latent variables with intractable posterior distributions? We introduce an unsupervised on-line learning method that efficiently optimizes the variational lower bound on the marginal likelihood and that, under some mild conditions, even works in the intractable case. The method optimizes a probabilistic encoder (also called a recognition network) to approximate the intractable posterior distribution of the latent variables. The crucial element is a reparameterization of the variational bound with an independent noise variable, yielding a stochastic objective function which can be jointly optimized w.r.t. variational and generative parameters using standard gradient-based stochastic optimization methods. Theoretical advantages are reflected in experimental results.

ICML Conference 2014 Conference Paper

Distributed Stochastic Gradient MCMC

• Sungjin Ahn
• Babak Shahbaba
• Max Welling

Probabilistic inference on a big data scale is becoming increasingly relevant to both the machine learning and statistics communities. Here we introduce the first fully distributed MCMC algorithm based on stochastic gradients. We argue that stochastic gradient MCMC algorithms are particularly suited for distributed inference because individual chains can draw minibatches from their local pool of data for a flexible amount of time before jumping to or syncing with other chains. This greatly reduces communication overhead and allows adaptive load balancing. Our experiments for LDA on Wikipedia and Pubmed show that relative to the state of the art in distributed MCMC we reduce compute time from 27 hours to half an hour in order to reach the same perplexity level.

ICML Conference 2014 Conference Paper

Efficient Gradient-Based Inference through Transformations between Bayes Nets and Neural Nets

• Diederik P. Kingma
• Max Welling

Hierarchical Bayesian networks and neural networks with stochastic hidden units are commonly perceived as two separate types of models. We show that either of these types of models can often be transformed into an instance of the other, by switching between centered and differentiable non-centered parameterizations of the latent variables. The choice of parameterization greatly influences the efficiency of gradient-based posterior inference; we show that they are often complementary to eachother, we clarify when each parameterization is preferred and show how inference can be made robust. In the non-centered form, a simple Monte Carlo estimator of the marginal likelihood can be used for learning the parameters. Theoretical results are supported by experiments.

UAI Conference 2014 Conference Paper

GPS-ABC: Gaussian Process Surrogate Approximate Bayesian Computation

• Edward Meeds
• Max Welling

Scientists often express their understanding of the world through a computationally demanding simulation program. Analyzing the posterior distribution of the parameters given observations (the inverse problem) can be extremely challenging. The Approximate Bayesian Computation (ABC) framework is the standard statistical tool to handle these likelihood free problems, but they require a very large number of simulations. In this work we develop two new ABC sampling algorithms that significantly reduce the number of simulations necessary for posterior inference. Both algorithms use confidence estimates for the accept probability in the Metropolis Hastings step to adaptively choose the number of necessary simulations. Our GPS-ABC algorithm stores the information obtained from every simulation in a Gaussian process which acts as a surrogate function for the simulated statistics. Experiments on a challenging realistic biological problem illustrate the potential of these algorithms.

ICML Conference 2014 Conference Paper

Learning the Irreducible Representations of Commutative Lie Groups

• Taco Cohen
• Max Welling

We present a new probabilistic model of compact commutative Lie groups that produces invariant-equivariant and disentangled representations of data. To define the notion of disentangling, we borrow a fundamental principle from physics that is used to derive the elementary particles of a system from its symmetries. Our model employs a newfound Bayesian conjugacy relation that enables fully tractable probabilistic inference over compact commutative Lie groups – a class that includes the groups that describe the rotation and cyclic translation of images. We train the model on pairs of transformed image patches, and show that the learned invariant representation is highly effective for classification.

NeurIPS Conference 2014 Conference Paper

Semi-supervised Learning with Deep Generative Models

• Durk Kingma
• Shakir Mohamed
• Danilo Jimenez Rezende
• Max Welling

The ever-increasing size of modern data sets combined with the difficulty of obtaining label information has made semi-supervised learning one of the problems of significant practical importance in modern data analysis. We revisit the approach to semi-supervised learning with generative models and develop new models that allow for effective generalisation from small labelled data sets to large unlabelled ones. Generative approaches have thus far been either inflexible, inefficient or non-scalable. We show that deep generative models and approximate Bayesian inference exploiting recent advances in variational methods can be used to provide significant improvements, making generative approaches highly competitive for semi-supervised learning.

ICLR Conference 2013 Conference Paper

Herded Gibbs Sampling

• Luke Bornn
• Yutian Chen 0001
• Nando de Freitas
• Mareija Eskelin
• Jing Fang
• Max Welling

The Gibbs sampler is one of the most popular algorithms for inference in statistical models. In this paper, we introduce a herding variant of this algorithm, called herded Gibbs, that is entirely deterministic. We prove that herded Gibbs has an $O(1/T)$ convergence rate for models with independent variables and for fully connected probabilistic graphical models. Herded Gibbs is shown to outperform Gibbs in the tasks of image denoising with MRFs and named entity recognition with CRFs. However, the convergence for herded Gibbs for sparsely connected probabilistic graphical models is still an open problem.

UAI Conference 2012 Conference Paper

A Cluster-Cumulant Expansion at the Fixed Points of Belief Propagation

• Max Welling
• Andrew Gelfand
• Alexander Ihler

We introduce a new cluster-cumulant expansion (CCE) based on the fixed points of iterative belief propagation (IBP). This expansion is similar in spirit to the loop-series (LS) recently introduced in [1]. However, in contrast to the latter, the CCE enjoys the following important qualities: 1) it is defined for arbitrary state spaces 2) it is easily extended to fixed points of generalized belief propagation (GBP), 3) disconnected groups of variables will not contribute to the CCE and 4) the accuracy of the expansion empirically improves upon that of the LS. The CCE is based on the same Möbius transform as the Kikuchi approximation, but unlike GBP does not require storing the beliefs of the GBP-clusters nor does it suffer from convergence issues during belief updating.

ICML Conference 2012 Conference Paper

Bayesian Posterior Sampling via Stochastic Gradient Fisher Scoring

• Sungjin Ahn
• Anoop Korattikara Balan
• Max Welling

UAI Conference 2012 Conference Paper

Bayesian Structure Learning for Markov Random Fields with a Spike and Slab Prior

• Yutian Chen 0001
• Max Welling

In recent years a number of methods have been developed for automatically learning the (sparse) connectivity structure of Markov Random Fields. These methods are mostly based on L1-regularized optimization which has a number of disadvantages such as the inability to assess model uncertainty and expensive crossvalidation to find the optimal regularization parameter. Moreover, the model’s predictive performance may degrade dramatically with a suboptimal value of the regularization parameter (which is sometimes desirable to induce sparseness). We propose a fully Bayesian approach based on a “spike and slab” prior (similar to L0 regularization) that does not suffer from these shortcomings. We develop an approximate MCMC method combining Langevin dynamics and reversible jump MCMC to conduct inference in this model. Experiments show that the proposed model learns a good combination of the structure and parameter values without the need for separate hyper-parameter tuning. Moreover, the model’s predictive performance is much more robust than L1-based methods with hyper-parameter settings that induce highly sparse model structures.

UAI Conference 2012 Conference Paper

Generalized Belief Propagation on Tree Robust Structured Region Graphs

• Andrew Gelfand
• Max Welling

This paper provides some new guidance in the construction of region graphs for Generalized Belief Propagation (GBP). We connect the problem of choosing the outer regions of a Loop- Structured Region Graph (SRG) to that of finding a fundamental cycle basis of the corresponding Markov network. We also define a new class of tree-robust Loop-SRG for which GBP on any induced (spanning) tree of the Markov network, obtained by setting to zero the off-tree interactions, is exact. This class of SRG is then mapped to an equivalent class of tree-robust cycle bases on the Markov network. We show that a treerobust cycle basis can be identified by proving that for every subset of cycles, the graph obtained from the edges that participate in a single cycle only, is multiply connected. Using this we identify two classes of tree-robust cycle bases: planar cycle bases and “star” cycle bases. In experiments we show that tree-robustness can be successfully exploited as a design principle to improve the accuracy and convergence of GBP.

NeurIPS Conference 2012 Conference Paper

The Time-Marginalized Coalescent Prior for Hierarchical Clustering

• Levi Boyles
• Max Welling

We introduce a new prior for use in Nonparametric Bayesian Hierarchical Clustering. The prior is constructed by marginalizing out the time information of Kingman’s coalescent, providing a prior over tree structures which we call the Time-Marginalized Coalescent (TMC). This allows for models which factorize the tree structure and times, providing two benefits: more flexible priors may be constructed and more efficient Gibbs type inference can be used. We demonstrate this on an example model for density estimation and show the TMC achieves competitive experimental results.

ICML Conference 2011 Conference Paper

Bayesian Learning via Stochastic Gradient Langevin Dynamics

• Max Welling
• Yee Whye Teh

NeurIPS Conference 2011 Conference Paper

Statistical Tests for Optimization Efficiency

• Levi Boyles
• Anoop Korattikara
• Deva Ramanan
• Max Welling

Learning problems such as logistic regression are typically formulated as pure optimization problems defined on some loss function. We argue that this view ignores the fact that the loss function depends on stochastically generated data which in turn determines an intrinsic scale of precision for statistical estimation. By considering the statistical properties of the update variables used during the optimization (e. g. gradients), we can construct frequentist hypothesis tests to determine the reliability of these updates. We utilize subsets of the data for computing updates, and use the hypothesis tests for determining when the batch-size needs to be increased. This provides computational benefits and avoids overfitting by stopping when the batch-size has become equal to size of the full dataset. Moreover, the proposed algorithms depend on a single interpretable parameter – the probability for an update to be in the wrong direction – which is set to a single value across all algorithms and datasets. In this paper, we illustrate these ideas on three L1 regularized coordinate algorithms: L1 -regularized L2 -loss SVMs, L1 -regularized logistic regression, and the Lasso, but we emphasize that the underlying methods are much more generally applicable.

AAAI Conference 2010 Conference Paper

Bayesian Matrix Factorization with Side Information and Dirichlet Process Mixtures

• Ian Porteous
• Arthur Asuncion
• Max Welling

Matrix factorization is a fundamental technique in machine learning that is applicable to collaborative filtering, information retrieval and many other areas. In collaborative filtering and many other tasks, the objective is to fill in missing elements of a sparse data matrix. One of the biggest challenges in this case is filling in a column or row of the matrix with very few observations. In this paper we introduce a Bayesian matrix factorization model that performs regression against side information known about the data in addition to the observations. The side information helps by adding observed entries to the factored matrices. We also introduce a nonparametric mixture model for the prior of the rows and columns of the factored matrices that gives a different regularization for each latent class. Besides providing a richer prior, the posterior distribution of mixture assignments reveals the latent classes. Using Gibbs sampling for inference, we apply our model to the Netflix Prize problem of predicting movie ratings given an incomplete user-movie ratings matrix. Incorporating rating information with gathered metadata information, our Bayesian approach outperforms other matrix factorization techniques even when using fewer dimensions.

ICML Conference 2010 Conference Paper

Dynamical Products of Experts for Modeling Financial Time Series

• Yutian Chen 0001
• Max Welling

NeurIPS Conference 2010 Conference Paper

On Herding and the Perceptron Cycling Theorem

• Andrew Gelfand
• Yutian Chen
• Laurens Maaten
• Max Welling

The paper develops a connection between traditional perceptron algorithms and recently introduced herding algorithms. It is shown that both algorithms can be viewed as an application of the perceptron cycling theorem. This connection strengthens some herding results and suggests new (supervised) herding algorithms that, like CRFs or discriminative RBMs, make predictions by conditioning on the input attributes. We develop and investigate variants of conditional herding, and show that conditional herding leads to practical algorithms that perform better than or on par with related classifiers such as the voted perceptron and the discriminative RBM.

UAI Conference 2010 Conference Paper

Super-Samples from Kernel Herding

• Yutian Chen 0001
• Max Welling
• Alexander J. Smola

We extend the herding algorithm to continuous spaces by using the kernel trick. The resulting “kernel herding” algorithm is an infinite memory deterministic process that learns to approximate a PDF with a collection of samples. We show that kernel herding decreases the error of expectations of functions in the Hilbert space at a rate O(1/T ) which is much faster than the usual O(1/ √ T) for iid random samples. We illustrate kernel herding by approximating Bayesian predictive distributions.

IJCAI Conference 2009 Conference Paper

• Yutian Chen
• Max Welling

Extreme Components Analysis (XCA) is a statistical method based on a single eigenvalue decomposition to recover the optimal combination of principal and minor components in the data. Unfortunately, minor components are notoriously sensitive to overfitting when the number of data items is small relative to the number of attributes. We present a Bayesian extension of XCA by introducing a conjugate prior for the parameters of the XCA model. This Bayesian-XCA is shown to outperform plain vanilla XCA as well as Bayesian-PCA and XCA based on a frequentist correction to the sample spectrum. Moreover, we show that minor components are only picked when they represent genuine constraints in the data, even for very small sample sizes. An extension to mixtures of Bayesian XCA models is also explored.

JMLR Journal 2009 Journal Article

Distributed Algorithms for Topic Models

• David Newman
• Arthur Asuncion
• Padhraic Smyth
• Max Welling

We describe distributed algorithms for two widely-used topic models, namely the Latent Dirichlet Allocation (LDA) model, and the Hierarchical Dirichet Process (HDP) model. In our distributed algorithms the data is partitioned across separate processors and inference is done in a parallel, distributed fashion. We propose two distributed algorithms for LDA. The first algorithm is a straightforward mapping of LDA to a distributed processor setting. In this algorithm processors concurrently perform Gibbs sampling over local data followed by a global update of topic counts. The algorithm is simple to implement and can be viewed as an approximation to Gibbs-sampled LDA. The second version is a model that uses a hierarchical Bayesian extension of LDA to directly account for distributed data. This model has a theoretical guarantee of convergence but is more complex to implement than the first algorithm. Our distributed algorithm for HDP takes the straightforward mapping approach, and merges newly-created topics either by matching or by topic-id. Using five real-world text corpora we show that distributed learning works well in practice. For both LDA and HDP, we show that the converged test-data log probability for distributed learning is indistinguishable from that obtained with single-processor learning. Our extensive experimental results include learning topic models for two multi-million document collections using a 1024-processor parallel computer. [abs] [ pdf ][ bib ] &copy JMLR 2009. ( edit, beta )

UAI Conference 2009 Conference Paper

Herding Dynamic Weights for Partially Observed Random Field Models

• Max Welling

Learning the parameters of a (potentially partially observable) random field model is intractable in general. Instead of focussing on a single optimal parameter value we propose to treat parameters as dynamical quantities. We introduce an algorithm to generate complex dynamics for parameters and (both visible and hidden) state vectors. We show that under certain conditions averages computed over trajectories of the proposed dynamical system converge to averages computed over the data. Our “herding dynamics” does not require expensive operations such as exponentiation and is fully deterministic.

ICML Conference 2009 Conference Paper

Herding dynamical weights to learn

• Max Welling

UAI Conference 2009 Conference Paper

On Smoothing and Inference for Topic Models

• Arthur U. Asuncion
• Max Welling
• Padhraic Smyth
• Yee Whye Teh

Latent Dirichlet analysis, or topic modeling, is a flexible latent variable framework for modeling high-dimensional sparse count data. Various learning algorithms have been developed in recent years, including collapsed Gibbs sampling, variational inference, and maximum a posteriori estimation, and this variety motivates the need for careful empirical comparisons. In this paper, we highlight the close connections between these approaches. We find that the main differences are attributable to the amount of smoothing applied to the counts. When the hyperparameters are optimized, the differences in performance among the algorithms diminish significantly. The ability of these algorithms to achieve solutions of comparable accuracy gives us the freedom to select computationally efficient approaches. Using the insights gained from this comparative study, we show how accurate topic models can be learned in several seconds on text corpora with thousands of documents.

NeurIPS Conference 2008 Conference Paper

Asynchronous Distributed Learning of Topic Models

• Padhraic Smyth
• Max Welling
• Arthur Asuncion

Distributed learning is a problem of fundamental interest in machine learning and cognitive science. In this paper, we present asynchronous distributed learning algorithms for two well-known unsupervised learning frameworks: Latent Dirichlet Allocation (LDA) and Hierarchical Dirichlet Processes (HDP). In the proposed approach, the data are distributed across P processors, and processors independently perform Gibbs sampling on their local data and communicate their information in a local asynchronous manner with other processors. We demonstrate that our asynchronous algorithms are able to learn global topic models that are statistically as accurate as those learned by the standard LDA and HDP samplers, but with significant improvements in computation time and memory. We show speedup results on a 730-million-word text corpus using 32 processors, and we provide perplexity results for up to 1500 virtual processors. As a stepping stone in the development of asynchronous HDP, a parallel HDP sampler is also introduced.

UAI Conference 2008 Conference Paper

Hybrid Variational/Gibbs Collapsed Inference in Topic Models

• Max Welling
• Yee Whye Teh
• Hilbert J. Kappen

Variational Bayesian inference and (collapsed) Gibbs sampling are the two important classes of inference algorithms for Bayesian networks. Both have their advantages and disadvantages: collapsed Gibbs sampling is unbiased but is also inefficient for large count values and requires averaging over many samples to reduce variance. On the other hand, variational Bayesian inference is efficient and accurate for large count values but suffers from bias for small counts. We propose a hybrid algorithm that combines the best of both worlds: it samples very small counts and applies variational updates to large counts. This hybridization is shown to significantly improve testset perplexity relative to variational inference at no computational cost.

ICML Conference 2008 Conference Paper

Memory bounded inference in topic models

• Ryan Gomes
• Max Welling
• Pietro Perona

IJCAI Conference 2007 Conference Paper

• Kenichi Kurihara
• Max Welling
• Yee Whye Teh

Nonparametric Bayesian mixture models, in particular Dirichlet process (DP) mixture models, have shown great promise for density estimation and data clustering. Given the size of today's datasets, computational efficiency becomes an essential ingredient in the applicability of these techniques to real world data. We study and experimentally compare a number of variational Bayesian (VB) approximations to the DP mixture model. In particular we consider the standard VB approximation where parameters are assumed to be independent from cluster assignment variables, and a novel collapsed VB approximation where mixture weights are marginalized out. For both VB approximations we consider two different ways to approximate the DP, by truncating the stick-breaking construction, and by using a finite mixture model with a symmetric Dirichlet prior.

NeurIPS Conference 2007 Conference Paper

Collapsed Variational Inference for HDP

• Yee Teh
• Kenichi Kurihara
• Max Welling

A wide variety of Dirichlet-multinomial ‘topic’ models have found interesting ap- plications in recent years. While Gibbs sampling remains an important method of inference in such models, variational techniques have certain advantages such as easy assessment of convergence, easy optimization without the need to maintain detailed balance, a bound on the marginal likelihood, and side-stepping of issues with topic-identifiability. The most accurate variational technique thus far, namely collapsed variational latent Dirichlet allocation, did not deal with model selection nor did it include inference for hyperparameters. We address both issues by gen- eralizing the technique, obtaining the first variational algorithm to deal with the hierarchical Dirichlet process and to deal with hyperparameters of Dirichlet vari- ables. Experiments show a significant improvement in accuracy.

NeurIPS Conference 2007 Conference Paper

Distributed Inference for Latent Dirichlet Allocation

• David Newman
• Padhraic Smyth
• Max Welling
• Arthur Asuncion

 processors only sees We investigate the problem of learning a widely-used latent-variable model – the Latent Dirichlet Allocation (LDA) or “topic” model – using distributed compu- of the total data set. We pro- tation, where each of pose two distributed inference schemes that are motivated from different perspec- tives. The first scheme uses local Gibbs sampling on each processor with periodic updates—it is simple to implement and can be viewed as an approximation to a single processor implementation of Gibbs sampling. The second scheme re- lies on a hierarchical Bayesian extension of the standard LDA model to directly processors—it has a theo- account for the fact that data are distributed across retical guarantee of convergence but is more complex to implement than the ap- proximate method. Using five real-world text corpora we show that distributed learning works very well for LDA models, i. e. , perplexity and precision-recall scores for distributed learning are indistinguishable from those obtained with single-processor learning. Our extensive experimental results include large-scale distributed computation on 1000 virtual processors; and speedup experiments of learning topics in a 100-million word corpus using 16 processors.

NeurIPS Conference 2007 Conference Paper

Infinite State Bayes-Nets for Structured Domains

• Max Welling
• Ian Porteous
• Evgeniy Bart

A general modeling framework is proposed that unifies nonparametric-Bayesian models, topic-models and Bayesian networks. This class of infinite state Bayes nets (ISBN) can be viewed as directed networks of ‘hierarchical Dirichlet processes’ (HDPs) where the domain of the variables can be structured (e. g. words in documents or features in images). We show that collapsed Gibbs sampling can be done efficiently in these models by leveraging the structure of the Bayes net and using the forward-filtering-backward-sampling algorithm for junction trees. Existing models, such as nested-DP, Pachinko allocation, mixed membership sto- chastic block models as well as a number of new models are described as ISBNs. Two experiments have been performed to illustrate these ideas.

NeurIPS Conference 2006 Conference Paper

A Collapsed Variational Bayesian Inference Algorithm for Latent Dirichlet Allocation

• Yee Teh
• David Newman
• Max Welling

Latent Dirichlet allocation (LDA) is a Bayesian network that has recently gained much popularity in applications ranging from document modeling to computer vision. Due to the large scale nature of these applications, current inference pro- cedures like variational Bayes and Gibbs sampling have been found lacking. In this paper we propose the collapsed variational Bayesian inference algorithm for LDA, and show that it is computationally efficient, easy to implement and signifi- cantly more accurate than standard variational Bayesian inference for LDA.

NeurIPS Conference 2006 Conference Paper

Accelerated Variational Dirichlet Process Mixtures

• Kenichi Kurihara
• Max Welling
• Nikos Vlassis

Dirichlet Process (DP) mixture models are promising candidates for clustering applications where the number of clusters is unknown a priori. Due to compu- tational considerations these models are unfortunately unsuitable for large scale data-mining applications. We propose a class of deterministic accelerated DP mixture models that can routinely handle millions of data-cases. The speedup is achieved by incorporating kd-trees into a variational Bayesian algorithm for DP mixtures in the stick-breaking representation, similar to that of Blei and Jordan (2005). Our algorithm differs in the use of kd-trees and in the way we handle truncation: we only assume that the variational distributions are fixed at their pri- ors after a certain level. Experiments show that speedups relative to the standard variational algorithm can be significant.

NeurIPS Conference 2006 Conference Paper

Bayesian Model Scoring in Markov Random Fields

• Sridevi Parise
• Max Welling

Scoring structures of undirected graphical models by means of evaluating the marginal likelihood is very hard. The main reason is the presence of the parti- tion function which is intractable to evaluate, let alone integrate over. We propose to approximate the marginal likelihood by employing two levels of approximation: we assume normality of the posterior (the Laplace approximation) and approxi- mate all remaining intractable quantities using belief propagation and the linear response approximation. This results in a fast procedure for model scoring. Em- pirically, we find that our procedure has about two orders of magnitude better accuracy than standard BIC methods for small datasets, but deteriorates when the size of the dataset grows.

UAI Conference 2006 Conference Paper

Bayesian Random Fields: The Bethe-Laplace Approximation

• Max Welling
• Sridevi Parise

While learning the maximum likelihood value of parameters of an undirected graphical model is hard, modelling the posterior distribution over parameters given data is harder. Yet, undirected models are ubiquitous in computer vision and text modelling (e.g. conditional random fields). But where Bayesian approaches for directed models have been very successful, a proper Bayesian treatment of undirected models in still in its infant stages. We propose a new method for approximating the posterior of the parameters given data based on the Laplace approximation. This approximation requires the computation of the covariance matrix over features which we compute using the linear response approximation based in turn on loopy belief propagation. We develop the theory for conditional and 'unconditional' random fields with or without hidden variables. In the conditional setting we introduce a new variant of bagging suitable for structured domains. Here we run the loopy max-product algorithm on a 'super-graph' composed of graphs for individual models sampled from the posterior and connected by constraints. Experiments on real world data validate the proposed methods.

UAI Conference 2006 Conference Paper

Gibbs Sampling for (Coupled) Infinite Mixture Models in the Stick Breaking Representation

• Ian Porteous
• Alexander Ihler
• Padhraic Smyth
• Max Welling

ICML Conference 2006 Conference Paper

The rate adapting poisson model for information retrieval and object recognition

• Peter V. Gehler
• Alex Holub
• Max Welling

NeurIPS Conference 2005 Conference Paper

Products of ``Edge-perts

• Max Welling
• Peter Gehler

Images represent an important and abundant source of data. Understanding their statistical structure has important applications such as image compression and restoration. In this paper we propose a particular kind of probabilistic model, dubbed the "products of edge-perts model" to describe the structure of wavelet transformed images. We develop a practical denoising algorithm based on a single edge-pert and show state-ofthe-art denoising performance on benchmark images.

UAI Conference 2005 Conference Paper

Structured Region Graphs: Morphing EP into GBP

• Max Welling
• Thomas P. Minka
• Yee Whye Teh

GBP and EP are two successful algorithms for approximate probabilistic inference, which are based on different approximation strategies. An open problem in both algorithms has been how to choose an appropriate approximation structure. We introduce 'structured region graphs', a formalism which marries these two strategies, reveals a deep connection between them, and suggests how to choose good approximation structures. In this formalism, each region has an internal structure which defines an exponential family, whose sufficient statistics must be matched by the parent region. Reduction operators on these structures allow conversion between EP and GBP free energies. Thus it is revealed that all EP approximations on discrete variables are special cases of GBP, and conversely that some wellknown GBP approximations, such as overlapping squares, are special cases of EP. Furthermore, region graphs derived from EP have a number of good structural properties, including maxent-normality and overall counting number of one. The result is a convenient framework for producing high-quality approximations with a user-adjustable level of complexity

ICML Conference 2004 Conference Paper

Approximate inference by Markov chains on union spaces

• Max Welling
• Michal Rosen-Zvi
• Yee Whye Teh

NeurIPS Conference 2004 Conference Paper

Exponential Family Harmoniums with an Application to Information Retrieval

• Max Welling
• Michal Rosen-zvi
• Geoffrey Hinton

Directed graphical models with one layer of observed random variables and one or more layers of hidden random variables have been the dom- inant modelling paradigm in many research fields. Although this ap- proach has met with considerable success, the causal semantics of these models can make it difficult to infer the posterior distribution over the hidden variables. In this paper we propose an alternative two-layer model based on exponential family distributions and the semantics of undi- rected models. Inference in these “exponential family harmoniums” is fast while learning is performed by minimizing contrastive divergence. A member of this family is then studied as an alternative probabilistic model for latent semantic indexing. In experiments it is shown that they perform well on document retrieval tasks and provide an elegant solution to searching with keywords.

UAI Conference 2004 Conference Paper

On the Choice of Regions for Generalized Belief Propagation

• Max Welling

Generalized belief propagation (GBP) has proven to be a promising technique for ap- proximate inference tasks in AI and machine learning. However, the choice of a good set of clusters to be used in GBP has remained more of an art then a science until this day. This paper proposes a sequential approach to adding new clusters of nodes and their interactions (i.e. "regions") to the approxi- mation. We first review and analyze the re- cently introduced region graphs and find that three kinds of operations ("split", "merge" and "death") leave the free energy and (un- der some conditions) the fixed points of GBP invariant. This leads to the notion of "weakly irreducible" regions as the natural candidates to be added to the approximation. Com- putational complexity of the GBP algorithm is controlled by restricting attention to re- gions with small "region-width". Combining the above with an efficient (i.e. local in the graph) measure to predict the improved ac- curacy of GBP leads to the sequential "re- gion pursuit" algorithm for adding new re- gions bottom-up to the region graph. Exper- iments show that this algorithm can indeed perform close to optimally.

AIJ Journal 2003 Journal Article

Approximate inference in Boltzmann machines

• Max Welling
• Yee Whye Teh

UAI Conference 2003 Conference Paper

Efficient Parametric Projection Pursuit Density Estimation

• Max Welling
• Richard S. Zemel
• Geoffrey E. Hinton

Product models of low dimensional experts are a powerful way to avoid the curse of dimensionality. We present the ``under-complete product of experts' (UPoE), where each expert models a one dimensional projection of the data. The UPoE is fully tractable and may be interpreted as a parametric probabilistic model for projection pursuit. Its ML learning rules are identical to the approximate learning rules proposed before for under-complete ICA. We also derive an efficient sequential learning algorithm and discuss its relationship to projection pursuit density estimation and feature induction algorithms for additive random field models

JMLR Journal 2003 Journal Article

Energy-Based Models for Sparse Overcomplete Representations

• Yee Whye Teh
• Max Welling
• Simon Osindero
• Geoffrey E. Hinton

We present a new way of extending independent components analysis (ICA) to overcomplete representations. In contrast to the causal generative extensions of ICA which maintain marginal independence of sources, we define features as deterministic (linear) functions of the inputs. This assumption results in marginal dependencies among the features, but conditional independence of the features given the inputs. By assigning energies to the features a probability distribution over the input states is defined through the Boltzmann distribution. Free parameters of this model are trained using the contrastive divergence objective (Hinton, 2002). When the number of features is equal to the number of input dimensions this energy-based model reduces to noiseless ICA and we show experimentally that the proposed learning algorithm is able to perform blind source separation on speech data. In additional experiments we train overcomplete energy-based models to extract features from various standard data-sets containing speech, natural images, hand-written digits and faces. [abs] [ pdf ][ ps.gz ][ ps ]

NeurIPS Conference 2003 Conference Paper

Extreme Components Analysis

• Max Welling
• Christopher Williams
• Felix Agakov

Principal components analysis (PCA) is one of the most widely used techniques in machine learning and data mining. Minor components analysis (MCA) is less well known, but can also play an important role in the presence of constraints on the data distribution. In this paper we present a probabilistic model for “extreme components analysis” (XCA) which at the maximum likelihood solution extracts an optimal combina- tion of principal and minor components. For a given number of compo- nents, the log-likelihood of the XCA model is guaranteed to be larger or equal than that of the probabilistic models for PCA and MCA. We de- scribe an efficient algorithm to solve for the globally optimal solution. For log-convex spectra we prove that the solution consists of principal components only, while for log-concave spectra the solution consists of minor components. In general, the solution admits a combination of both. In experiments we explore the properties of XCA on some synthetic and real-world datasets.

NeurIPS Conference 2003 Conference Paper

Linear Response for Approximate Inference

• Max Welling
• Yee Teh

Belief propagation on cyclic graphs is an efficient algorithm for comput- ing approximate marginal probability distributions over single nodes and neighboring nodes in the graph. In this paper we propose two new al- gorithms for approximating joint probabilities of arbitrary pairs of nodes and prove a number of desirable properties that these estimates fulfill. The first algorithm is a propagation algorithm which is shown to con- verge if belief propagation converges to a stable fixed point. The second algorithm is based on matrix inversion. Experiments compare a number of competing methods.

NeurIPS Conference 2003 Conference Paper

Wormholes Improve Contrastive Divergence

• Max Welling
• Andriy Mnih
• Geoffrey Hinton

In models that define probabilities via energies, maximum likelihood learning typically involves using Markov Chain Monte Carlo to sample from the model’s distribution. If the Markov chain is started at the data distribution, learning often works well even if the chain is only run for a few time steps [3]. But if the data distribution contains modes separated by regions of very low density, brief MCMC will not ensure that different modes have the correct relative energies because it cannot move particles from one mode to another. We show how to improve brief MCMC by allowing long-range moves that are suggested by the data distribution. If the model is approximately correct, these long-range moves have a reasonable acceptance rate.

NeurIPS Conference 2002 Conference Paper

Learning Sparse Topographic Representations with Products of Student-t Distributions

• Max Welling
• Simon Osindero
• Geoffrey Hinton

We propose a model for natural images in which the probability of an im- age is proportional to the product of the probabilities of some filter out- puts. We encourage the system to find sparse features by using a Student- t distribution to model each filter output. If the t-distribution is used to model the combined outputs of sets of neurally adjacent filters, the sys- tem learns a topographic map in which the orientation, spatial frequency and location of the filters change smoothly across the map. Even though maximum likelihood learning is intractable in our model, the product form allows a relatively efficient learning procedure that works well even for highly overcomplete sets of filters. Once the model has been learned it can be used as a prior to derive the “iterated Wiener filter” for the pur- pose of denoising images.

NeurIPS Conference 2002 Conference Paper

Self Supervised Boosting

• Max Welling
• Richard Zemel
• Geoffrey Hinton

Boosting algorithms and successful applications thereof abound for clas- sification and regression learning problems, but not for unsupervised learning. We propose a sequential approach to adding features to a ran- dom field model by training them to improve classification performance between the data and an equal-sized sample of “negative examples” gen- erated from the model’s current estimate of the data density. Training in each boosting round proceeds in three stages: first we sample negative examples from the model’s current Boltzmann distribution. Next, a fea- ture is trained to improve classification performance between data and negative examples. Finally, a coefficient is learned which determines the importance of this feature relative to ones already in the pool. Negative examples only need to be generated once to learn each new feature. The validity of the approach is demonstrated on binary digits and continuous synthetic data.

UAI Conference 2001 Conference Paper

Belief Optimization for Binary Networks: A Stable Alternative to Loopy Belief Propagation

• Max Welling
• Yee Whye Teh

We present a novel inference algorithm for arbitrary, binary, undirected graphs. Unlike loopy belief propagation, which iterates fixed point equations, we directly descend on the Bethe free energy. The algorithm consists of two phases, first we update the pairwise probabilities, given the marginal probabilities at each unit,using an analytic expression. Next, we update the marginal probabilities, given the pairwise probabilities by following the negative gradient of the Bethe free energy. Both steps are guaranteed to decrease the Bethe free energy, and since it is lower bounded, the algorithm is guaranteed to converge to a local minimum. We also show that the Bethe free energy is equal to the TAP free energy up to second order in the weights. In experiments we confirm that when belief propagation converges it usually finds identical solutions as our belief optimization method. However, in cases where belief propagation fails to converge, belief optimization continues to converge to reasonable beliefs. The stable nature of belief optimization makes it ideally suited for learning graphical models from data.

NeurIPS Conference 2001 Conference Paper

The Unified Propagation and Scaling Algorithm

• Yee Teh
• Max Welling

In this paper we will show that a restricted class of constrained mini- mum divergence problems, named generalized inference problems, can be solved by approximating the KL divergence with a Bethe free energy. The algorithm we derive is closely related to both loopy belief propaga- tion and iterative scaling. This unified propagation and scaling algorithm reduces to a convergent alternative to loopy belief propagation when no constraints are present. Experiments show the viability of our algorithm.