Jens Sjölund

EUMAS Conference 2025 Short Paper

Exploring Modularity of Agentic Systems for Drug Discovery

• Laura van Weesep
• Jens Sjölund
• Ola Engkvist
• Samuel Genheden

TMLR Journal 2025 Journal Article

Personalized Privacy Amplification via Importance Sampling

• Dominik Fay
• Sebastian Mair
• Jens Sjölund

For scalable machine learning on large data sets, subsampling a representative subset is a common approach for efficient model training. This is often achieved through importance sampling, whereby informative data points are sampled more frequently. In this paper, we examine the privacy properties of importance sampling, focusing on an individualized privacy analysis. We find that, in importance sampling, privacy is well aligned with utility but at odds with sample size. Based on this insight, we propose two approaches for constructing sampling distributions: one that optimizes the privacy-efficiency trade-off; and one based on a utility guarantee in the form of coresets. We evaluate both approaches empirically in terms of privacy, efficiency, and accuracy on the differentially private $k$-means problem. We observe that both approaches yield similar outcomes and consistently outperform uniform sampling across a wide range of data sets. Our code is available on GitHub.

TMLR Journal 2024 Journal Article

Archetypal Analysis++: Rethinking the Initialization Strategy

• Sebastian Mair
• Jens Sjölund

Archetypal analysis is a matrix factorization method with convexity constraints. Due to local minima, a good initialization is essential, but frequently used initialization methods yield either sub-optimal starting points or are prone to get stuck in poor local minima. In this paper, we propose archetypal analysis++ (AA++), a probabilistic initialization strategy for archetypal analysis that sequentially samples points based on their influence on the objective function, similar to $k$-means++. In fact, we argue that $k$-means++ already approximates the proposed initialization method. Furthermore, we suggest to adapt an efficient Monte Carlo approximation of $k$-means++ to AA++. In an extensive empirical evaluation of 15 real-world data sets of varying sizes and dimensionalities and considering two pre-processing strategies, we show that AA++ almost always outperforms all baselines, including the most frequently used ones.

ICLR Conference 2024 Conference Paper

Controlling Vision-Language Models for Multi-Task Image Restoration

• Ziwei Luo 0002
• Fredrik K. Gustafsson
• Zheng Zhao 0004
• Jens Sjölund
• Thomas B. Schön

Vision-language models such as CLIP have shown great impact on diverse downstream tasks for zero-shot or label-free predictions. However, when it comes to low-level vision such as image restoration their performance deteriorates dramatically due to corrupted inputs. In this paper, we present a degradation-aware vision-language model (DA-CLIP) to better transfer pretrained vision-language models to low-level vision tasks as a multi-task framework for image restoration. More specifically, DA-CLIP trains an additional controller that adapts the fixed CLIP image encoder to predict high-quality feature embeddings. By integrating the embedding into an image restoration network via cross-attention, we are able to pilot the model to learn a high-fidelity image reconstruction. The controller itself will also output a degradation feature that matches the real corruptions of the input, yielding a natural classifier for different degradation types. In addition, we construct a mixed degradation dataset with synthetic captions for DA-CLIP training. Our approach advances state-of-the-art performance on both degradation-specific and unified image restoration tasks, showing a promising direction of prompting image restoration with large-scale pretrained vision-language models. Our code is available at https://github.com/Algolzw/daclip-uir.

NeurIPS Conference 2024 Conference Paper

Entropy-regularized Diffusion Policy with Q-Ensembles for Offline Reinforcement Learning

• Ruoqi Zhang
• Ziwei Luo
• Jens Sjölund
• Thomas B. Schön
• Per Mattsson

Diffusion policy has shown a strong ability to express complex action distributions in offline reinforcement learning (RL). However, it suffers from overestimating Q-value functions on out-of-distribution (OOD) data points due to the offline dataset limitation. To address it, this paper proposes a novel entropy-regularized diffusion policy and takes into account the confidence of the Q-value prediction with Q-ensembles. At the core of our diffusion policy is a mean-reverting stochastic differential equation (SDE) that transfers the action distribution into a standard Gaussian form and then samples actions conditioned on the environment state with a corresponding reverse-time process. We show that the entropy of such a policy is tractable and that can be used to increase the exploration of OOD samples in offline RL training. Moreover, we propose using the lower confidence bound of Q-ensembles for pessimistic Q-value function estimation. The proposed approach demonstrates state-of-the-art performance across a range of tasks in the D4RL benchmarks, significantly improving upon existing diffusion-based policies. The code is available at https: //github. com/ruoqizzz/entropy-offlineRL.

TMLR Journal 2024 Journal Article

Neural incomplete factorization: learning preconditioners for the conjugate gradient method

• Paul Häusner
• Ozan Öktem
• Jens Sjölund

The convergence of the conjugate gradient method for solving large-scale and sparse linear equation systems depends on the spectral properties of the system matrix, which can be improved by preconditioning. In this paper, we develop a computationally efficient data-driven approach to accelerate the generation of effective preconditioners. We, therefore, replace the typically hand-engineered preconditioners by the output of graph neural networks. Our method generates an incomplete factorization of the matrix and is, therefore, referred to as neural incomplete factorization (NeuralIF). Optimizing the condition number of the linear system directly is computationally infeasible. Instead, we utilize a stochastic approximation of the Frobenius loss which only requires matrix-vector multiplications for efficient training. At the core of our method is a novel message-passing block, inspired by sparse matrix theory, that aligns with the objective of finding a sparse factorization of the matrix. We evaluate our proposed method on both synthetic problem instances and on problems arising from the discretization of the Poisson equation on varying domains. Our experiments show that by using data-driven preconditioners within the conjugate gradient method we are able to speed up the convergence of the iterative procedure.

TMLR Journal 2023 Journal Article

Adaptive Hyperparameter Selection for Differentially Private Gradient Descent

• Dominik Fay
• Sindri Magnússon
• Jens Sjölund
• Mikael Johansson

We present an adaptive mechanism for hyperparameter selection in differentially private optimization that addresses the inherent trade-off between utility and privacy. The mechanism eliminates the often unstructured and time-consuming manual effort of selecting hyperparameters and avoids the additional privacy costs that hyperparameter selection otherwise incurs on top of that of the actual algorithm. We instantiate our mechanism for noisy gradient descent on non-convex, convex and strongly convex loss functions, respectively, to derive schedules for the noise variance and step size. These schedules account for the properties of the loss function and adapt to convergence metrics such as the gradient norm. When using these schedules, we show that noisy gradient descent converges at essentially the same rate as its noise-free counterpart. Numerical experiments show that the schedules consistently perform well across a range of datasets without manual tuning.

ICML Conference 2023 Conference Paper

Image Restoration with Mean-Reverting Stochastic Differential Equations

• Ziwei Luo 0002
• Fredrik K. Gustafsson
• Zheng Zhao 0004
• Jens Sjölund
• Thomas B. Schön

This paper presents a stochastic differential equation (SDE) approach for general-purpose image restoration. The key construction consists in a mean-reverting SDE that transforms a high-quality image into a degraded counterpart as a mean state with fixed Gaussian noise. Then, by simulating the corresponding reverse-time SDE, we are able to restore the origin of the low-quality image without relying on any task-specific prior knowledge. Crucially, the proposed mean-reverting SDE has a closed-form solution, allowing us to compute the ground truth time-dependent score and learn it with a neural network. Moreover, we propose a maximum likelihood objective to learn an optimal reverse trajectory that stabilizes the training and improves the restoration results. The experiments show that our proposed method achieves highly competitive performance in quantitative comparisons on image deraining, deblurring, and denoising, setting a new state-of-the-art on two deraining datasets. Finally, the general applicability of our approach is further demonstrated via qualitative results on image super-resolution, inpainting, and dehazing. Code is available at https: //github. com/Algolzw/image-restoration-sde.

TMLR Journal 2023 Journal Article

Variational Elliptical Processes

• Maria Margareta Bånkestad
• Jens Sjölund
• Jalil Taghia
• Thomas B. Schön

We present elliptical processes—a family of non-parametric probabilistic models that subsumes Gaussian processes and Student's t processes. This generalization includes a range of new heavy-tailed behaviors while retaining computational tractability. Elliptical processes are based on a representation of elliptical distributions as a continuous mixture of Gaussian distributions. We parameterize this mixture distribution as a spline normalizing flow, which we train using variational inference. The proposed form of the variational posterior enables a sparse variational elliptical process applicable to large-scale problems. We highlight advantages compared to Gaussian processes through regression and classification experiments. Elliptical processes can supersede Gaussian processes in several settings, including cases where the likelihood is non-Gaussian or when accurate tail modeling is essential.

YNIMG Journal 2018 Journal Article

Bayesian uncertainty quantification in linear models for diffusion MRI

• Jens Sjölund
• Anders Eklund
• Evren Özarslan
• Magnus Herberthson
• Maria Bånkestad
• Hans Knutsson

Diffusion MRI (dMRI) is a valuable tool in the assessment of tissue microstructure. By fitting a model to the dMRI signal it is possible to derive various quantitative features. Several of the most popular dMRI signal models are expansions in an appropriately chosen basis, where the coefficients are determined using some variation of least-squares. However, such approaches lack any notion of uncertainty, which could be valuable in e. g. group analyses. In this work, we use a probabilistic interpretation of linear least-squares methods to recast popular dMRI models as Bayesian ones. This makes it possible to quantify the uncertainty of any derived quantity. In particular, for quantities that are affine functions of the coefficients, the posterior distribution can be expressed in closed-form. We simulated measurements from single- and double-tensor models where the correct values of several quantities are known, to validate that the theoretically derived quantiles agree with those observed empirically. We included results from residual bootstrap for comparison and found good agreement. The validation employed several different models: Diffusion Tensor Imaging (DTI), Mean Apparent Propagator MRI (MAP-MRI) and Constrained Spherical Deconvolution (CSD). We also used in vivo data to visualize maps of quantitative features and corresponding uncertainties, and to show how our approach can be used in a group analysis to downweight subjects with high uncertainty. In summary, we convert successful linear models for dMRI signal estimation to probabilistic models, capable of accurate uncertainty quantification.