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Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative…

Machine Learning · Computer Science 2023-06-12 Kirill Neklyudov , Rob Brekelmans , Daniel Severo , Alireza Makhzani

Molecular dynamics is crucial for understanding molecular systems but its applicability is often limited by the vast timescales of rare events like protein folding. Enhanced sampling techniques overcome this by accelerating the simulation…

Machine Learning · Computer Science 2026-02-24 Seonghyun Park , Kiyoung Seong , Soojung Yang , Rafael Gómez-Bombarelli , Sungsoo Ahn

We propose a novel method, scTree, for single-cell Tree Variational Autoencoders, extending a hierarchical clustering approach to single-cell RNA sequencing data. scTree corrects for batch effects while simultaneously learning a…

Machine Learning · Computer Science 2024-07-11 Moritz Vandenhirtz , Florian Barkmann , Laura Manduchi , Julia E. Vogt , Valentina Boeva

Synthesizing realistic animations of humans, animals, and even imaginary creatures, has long been a goal for artists and computer graphics professionals. Compared to the imaging domain, which is rich with large available datasets, the…

Computer Vision and Pattern Recognition · Computer Science 2023-06-14 Sigal Raab , Inbal Leibovitch , Guy Tevet , Moab Arar , Amit H. Bermano , Daniel Cohen-Or

The formation and regulation of macromolecular complexes provides the backbone of most cellular processes, including gene regulation and signal transduction. The inherent complexity of assembling macromolecular structures makes current…

Molecular Networks · Quantitative Biology 2007-05-23 Leonor Saiz , Jose M. G. Vilar

Conformational dynamics of biomolecules are of fundamental importance for their function. Single-molecule F\"orster Resonance Energy Transfer (smFRET) is a powerful approach to inform on the structure and the dynamics of labeled molecules.…

Complex time-varying systems are often studied by abstracting away from the dynamics of individual components to build a model of the population-level dynamics from the start. However, when building a population-level description, it can be…

Neurons and Cognition · Quantitative Biology 2022-10-21 Ran Liu , Mehdi Azabou , Max Dabagia , Jingyun Xiao , Eva L. Dyer

Single-cell RNA sequencing (scRNA-seq) is widely used to reveal heterogeneity in cells, which has given us insights into cell-cell communication, cell differentiation, and differential gene expression. However, analyzing scRNA-seq data is a…

Machine Learning · Computer Science 2023-06-27 Yuta Hozumi , Gu-Wei Wei

Steering large-scale swarms with only limited control updates is often needed due to communication or computational constraints, yet most learning-based approaches do not account for this and instead model instantaneous velocity fields. As…

Machine Learning · Computer Science 2026-04-07 Anqi Dong , Yongxin Chen , Karl H. Johansson , Johan Karlsson

Single-cell foundation models (scFMs) have demonstrated state-of-the-art performance on various tasks, such as cell-type annotation and perturbation response prediction, by learning gene regulatory networks from large-scale transcriptome…

Machine Learning · Computer Science 2025-09-19 Sosuke Hosokawa , Toshiharu Kawakami , Satoshi Kodera , Masamichi Ito , Norihiko Takeda

Over the past few years, research on deep graph learning has shifted from static graphs to temporal graphs in response to real-world complex systems that exhibit dynamic behaviors. In practice, temporal graphs are formalized as an ordered…

Machine Learning · Computer Science 2024-10-30 Jintang Li , Ruofan Wu , Xinzhou Jin , Boqun Ma , Liang Chen , Zibin Zheng

Sum-product networks (SPNs) have recently emerged as a novel deep learning architecture enabling highly efficient probabilistic inference. Since their introduction, SPNs have been applied to a wide range of data modalities and extended to…

Machine Learning · Computer Science 2022-11-15 Adam Dejl , Harsh Deep , Jonathan Fei , Ardavan Saeedi , Li-wei H. Lehman

We propose a probabilistic framework for developing computational models of biological neural systems. In this framework, physiological recordings are viewed as discrete-time partial observations of an underlying continuous-time stochastic…

Neurons and Cognition · Quantitative Biology 2026-02-10 Ahmed ElGazzar , Marcel van Gerven

Recent advancements in spatial transcriptomics technologies allow researchers to simultaneously measure RNA expression levels for hundreds to thousands of genes while preserving spatial information within tissues, providing critical…

Methodology · Statistics 2025-07-31 Catherine Higgins , Jingyi Jessica Li , Michelle Carey

Multicellular organisms contain a wide variety of highly specialized cell types. The consistency and robustness of developmental trajectories suggest that complex gene regulatory networks effectively act as low-dimensional cell fate…

Cell Behavior · Quantitative Biology 2026-05-28 Maria Yampolskaya , Laertis Ikonomou , Pankaj Mehta

A valuable step in the modeling of multiscale dynamical systems in fields such as computational chemistry, biology, materials science and more, is the representative sampling of the phase space over long timescales of interest; this task is…

Machine Learning · Computer Science 2023-12-29 Ellis R. Crabtree , Juan M. Bello-Rivas , Ioannis G. Kevrekidis

A critical challenge in single-cell RNA sequencing (scRNA-seq) integration is resolving the tension between eliminating batch effects and maintaining biological fidelity. While recent evidence indicates that batch effects manifest…

Machine Learning · Computer Science 2026-05-19 Xichen Yan , Zelin Zang , Changxi Chi , Jingbo Zhou , Chang Yu , Jinlin Wu , Shenghui Cheng , Fuji Yang , Jiebo Luo , Zhen Lei , Stan Z. Li

Sequential recommender systems rank relevant items by modeling a user's interaction history and computing the inner product between the resulting user representation and stored item embeddings. To avoid the significant memory overhead of…

State-space models (SSMs) offer a powerful framework for dynamical system analysis, wherein the temporal dynamics of the system are assumed to be captured through the evolution of the latent states, which govern the values of the…

Machine Learning · Statistics 2024-12-17 Jiahe Lin , George Michailidis

Although real-world complex systems typically interact through sparse and heterogeneous networks, analytic solutions of their dynamics are limited to models with all-to-all interactions. Here, we solve the dynamics of a broad range of…

Disordered Systems and Neural Networks · Physics 2025-01-28 Fernando L. Metz