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Yuhei Umeda

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7 papers

2 author rows

ICML Conference 2025 Conference Paper

Instance-Optimal Pure Exploration for Linear Bandits on Continuous Arms

Sho Takemori
Yuhei Umeda
Aditya Gopalan

This paper studies a pure exploration problem with linear bandit feedback on continuous arm sets, aiming to identify an $\epsilon$-optimal arm with high probability. Previous approaches for continuous arm sets have employed instance-independent methods due to technical challenges such as the infinite dimensionality of the space of probability measures and the non-smoothness of the objective function. This paper proposes a novel, tractable algorithm that addresses these challenges by leveraging a reparametrization of the sampling distribution and projected subgradient descent. However, this approach introduces new challenges related to the projection and reconstruction of the distribution from the reparametrization. We address these by focusing on the connection to the approximate Carathéodory problem. Compared to the original optimization problem on the infinite-dimensional space, our method is tractable, requiring only the solution of quadratic and fractional quadratic problems on the arm set. We establish an instance-dependent optimality for our method, and empirical results on synthetic data demonstrate its superiority over existing instance-independent baselines.

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ECAI Conference 2024 Conference Paper

Deep Mapper: Efficient Visualization of Plausible Conformational Pathways

Ziyad Oulhaj
Yoshiyuki Ishii
Kento Ohga
Kimihiro Yamazaki
Mutsuyo Wada
Yuhei Umeda
Takashi Katoh
Yuichiro Wada

Acquiring plausible pathways on high-dimensional structural distributions is beneficial in several domains. For example, in the drug discovery field, a protein conformational pathway, i. e. a highly probable sequence of protein structural changes, is useful to analyze interactions between the protein and the ligands, helping to create new drugs. Recently, a state-of-the-art method in drug discovery was presented, which efficiently computes protein pathways using latent variables obtained from an isometric auto-encoding of the space of 3D density maps associated to protein conformations. However, our preliminary experiments show that there is room to significantly reduce the computing time. In this study, we use the Mapper algorithm, which is a Topological Data Analysis method, and present a novel variant to extract plausible conformational pathways from the isometric latent space with comparatively short running time. The extracted pathways are visualized as paths on the resulting Mapper graph. The methodological novelties are described as follows: firstly, the filter function of the Mapper algorithm is optimized so as to extract the pathways via minimization of an energy loss defined on the Mapper graph itself, while filter functions taken in the classical Mapper algorithm are fixed beforehand. The optimization is with respect to parameters of a deep neural network in the filter. Secondly, the clustering method, which defines the vertices and edges of the Mapper graph, of our algorithm is designed by incorporating domain prior knowledge to assist the extraction. In our numerical experiments, based on an isometric latent space built on the common 50S-ribosomal dataset, the resulting Mapper graph successfully includes all the well-recognized plausible pathways. Moreover, our running time is much shorter than the above state-of-the-art counterpart.

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UAI Conference 2024 Conference Paper

Quantum Kernelized Bandits

Yasunari Hikima
Kazunori Murao
Sho Takemori
Yuhei Umeda

We consider the quantum kernelized bandit problem, where the player observes information of rewards through quantum circuits termed the quantum reward oracle, and the mean reward function belongs to a reproducing kernel Hilbert space (RKHS). We propose a UCB-type algorithm that utilizes the quantum Monte Carlo (QMC) method and provide regret bounds in terms of the decay rate of eigenvalues of the Mercer operator of the kernel. Our algorithm achieves $\widetilde{O}\left( T^{\frac{3}{1 + \beta_p}} \log\left(\frac{1}{\delta} \right)\right)$ and $\widetilde{O} \left( \log^{3(1 + \beta_e^{-1})/2} (T) \log\left(\frac{1 }{\delta} \right) \right)$ cumulative regret bounds with probability at least $1-\delta$ if the kernel has a $\beta_p$-polynomial eigendecay and $\beta_e$-exponential eigendecay, respectively. In particular, in the case of the exponential eigendecay, our regret bounds exponentially improve that of classical algorithms. Moreover, our results indicate that our regret bound is better than the lower bound in the classical kernelized bandit problem if the rate of decay is sufficiently fast.

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ICLR Conference 2024 Conference Paper

Selective Mixup Fine-Tuning for Optimizing Non-Decomposable Objectives

Shrinivas Ramasubramanian
Harsh Rangwani
Sho Takemori
Kunal Samanta
Yuhei Umeda
R. Venkatesh Babu

The rise in internet usage has led to the generation of massive amounts of data, resulting in the adoption of various supervised and semi-supervised machine learning algorithms, which can effectively utilize the colossal amount of data to train models. However, before deploying these models in the real world, these must be strictly evaluated on performance measures like worst-case recall and satisfy constraints such as fairness. We find that current state-of-the-art empirical techniques offer sub-optimal performance on these practical, non-decomposable performance objectives. On the other hand, the theoretical techniques necessitate training a new model from scratch for each performance objective. To bridge the gap, we propose SelMix, a selective mixup-based inexpensive fine-tuning technique for pre-trained models, to optimize for the desired objective. The core idea of our framework is to determine a sampling distribution to perform a mixup of features between samples from particular classes such that it optimizes the given objective. We comprehensively evaluate our technique against the existing empirical and theoretically principled methods on standard benchmark datasets for imbalanced classification. We find that proposed SelMix fine-tuning significantly improves the performance for various practical non-decomposable objectives across benchmarks.

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NeurIPS Conference 2022 Conference Paper

Cost-Sensitive Self-Training for Optimizing Non-Decomposable Metrics

Harsh Rangwani
Shrinivas Ramasubramanian
Sho Takemori
Kato Takashi
Yuhei Umeda
Venkatesh Babu R

Self-training based semi-supervised learning algorithms have enabled the learning of highly accurate deep neural networks, using only a fraction of labeled data. However, the majority of work on self-training has focused on the objective of improving accuracy whereas practical machine learning systems can have complex goals (e. g. maximizing the minimum of recall across classes, etc. ) that are non-decomposable in nature. In this work, we introduce the Cost-Sensitive Self-Training (CSST) framework which generalizes the self-training-based methods for optimizing non-decomposable metrics. We prove that our framework can better optimize the desired non-decomposable metric utilizing unlabeled data, under similar data distribution assumptions made for the analysis of self-training. Using the proposed CSST framework, we obtain practical self-training methods (for both vision and NLP tasks) for optimizing different non-decomposable metrics using deep neural networks. Our results demonstrate that CSST achieves an improvement over the state-of-the-art in majority of the cases across datasets and objectives.

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ICML Conference 2021 Conference Paper

Optimizing persistent homology based functions

Mathieu Carrière
Frédéric Chazal
Marc Glisse
Yuichi Ike
Hariprasad Kannan
Yuhei Umeda

Solving optimization tasks based on functions and losses with a topological flavor is a very active and growing field of research in data science and Topological Data Analysis, with applications in non-convex optimization, statistics and machine learning. However, the approaches proposed in the literature are usually anchored to a specific application and/or topological construction, and do not come with theoretical guarantees. To address this issue, we study the differentiability of a general map associated with the most common topological construction, that is, the persistence map. Building on real analytic geometry arguments, we propose a general framework that allows us to define and compute gradients for persistence-based functions in a very simple way. We also provide a simple, explicit and sufficient condition for convergence of stochastic subgradient methods for such functions. This result encompasses all the constructions and applications of topological optimization in the literature. Finally, we provide associated code, that is easy to handle and to mix with other non-topological methods and constraints, as well as some experiments showcasing the versatility of our approach.

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IJCAI Conference 2021 Conference Paper

Topological Uncertainty: Monitoring Trained Neural Networks through Persistence of Activation Graphs

Théo Lacombe
Yuichi Ike
Mathieu Carrière
Frédéric Chazal
Marc Glisse
Yuhei Umeda

Although neural networks are capable of reaching astonishing performance on a wide variety of contexts, properly training networks on complicated tasks requires expertise and can be expensive from a computational perspective. In industrial applications, data coming from an open-world setting might widely differ from the benchmark datasets on which a network was trained. Being able to monitor the presence of such variations without retraining the network is of crucial importance. In this paper, we develop a method to monitor trained neural networks based on the topological properties of their activation graphs. To each new observation, we assign a Topological Uncertainty, a score that aims to assess the reliability of the predictions by investigating the whole network instead of its final layer only as typically done by practitioners. Our approach entirely works at a post-training level and does not require any assumption on the network architecture, optimization scheme, nor the use of data augmentation or auxiliary datasets; and can be faithfully applied on a large range of network architectures and data types. We showcase experimentally the potential of Topological Uncertainty in the context of trained network selection, Out-Of-Distribution detection, and shift-detection, both on synthetic and real datasets of images and graphs.

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