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Since its foundations, more than one hundred years ago, the field of structural biology has strived to understand and analyze the properties of molecules and their interactions by studying the structure that they take in 3D space. However,…

Biomolecules · Quantitative Biology 2023-02-27 Gabriele Corso

Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of…

Machine Learning · Computer Science 2025-03-04 Austin Cheng , Alston Lo , Kin Long Kelvin Lee , Santiago Miret , Alán Aspuru-Guzik

In image restoration, single-step discriminative mappings often lack fine details via expectation learning, whereas generative paradigms suffer from inefficient multi-step sampling and noise-residual coupling. To address this dilemma, we…

Computer Vision and Pattern Recognition · Computer Science 2026-04-22 Zihao Fan , Xin Lu , Jie Xiao , Dong Li , Jie Huang , Xueyang Fu

Medical image segmentation remains challenging in low-data regimes, where scarce annotations often yield poor generalization and ambiguous boundaries with missing fine structures. Recent self-supervised pretraining has improved…

Computer Vision and Pattern Recognition · Computer Science 2026-05-15 Zhiquan Chen , Haitao Wang , Guowei Zou , Hejun Wu

Learning the dynamics of a process given sampled observations at several time points is an important but difficult task in many scientific applications. When no ground-truth trajectories are available, but one has only snapshots of data…

Machine Learning · Computer Science 2026-03-03 Oskar Kviman , Kirill Tamogashev , Nicola Branchini , Víctor Elvira , Jens Lagergren , Nikolay Malkin

Unbalanced optimal transport (UOT) provides a principled framework for modeling single-cell transitions and birth-death dynamics, but its high computational cost limits scalability to large-scale datasets. Although single-cell data often…

Machine Learning · Computer Science 2026-05-19 Qiangwei Peng , Lezhi Chen , Peijie Zhou

Widefield calcium imaging has recently emerged as a powerful experimental technique to record coordinated large-scale brain activity. These measurements present a unique opportunity to characterize spatiotemporal coherent structures that…

Neurons and Cognition · Quantitative Biology 2021-09-07 Nathaniel J Linden , Dennis R Tabuena , Nicholas A Steinmetz , William J Moody , Steven L Brunton , Bingni W Brunton

In this paper, we consider a tree inference problem motivated by the critical problem in single-cell genomics of reconstructing dynamic cellular processes from sequencing data. In particular, given a population of cells sampled from such a…

Methodology · Statistics 2025-07-16 Elodie Maignant , Tim Conrad , Christoph von Tycowicz

Cellular identity and function are linked to both their intrinsic genomic makeup and extrinsic spatial context within the tissue microenvironment. Spatial transcriptomics (ST) offers an unprecedented opportunity to study this, providing in…

Machine Learning · Computer Science 2026-02-16 Rui Yan , Xiaohan Xing , Xun Wang , Zixia Zhou , Md Tauhidul Islam , Lei Xing

Manifold learning is a central task in modern statistics and data science. Many datasets (cells, documents, images, molecules) can be represented as point clouds embedded in a high dimensional ambient space, however the degrees of freedom…

Machine Learning · Statistics 2025-02-18 Stephen Zhang , Gilles Mordant , Tetsuya Matsumoto , Geoffrey Schiebinger

The development of single-cell and spatial transcriptomics has revolutionized our capacity to investigate cellular properties, functions, and interactions in both cellular and spatial contexts. However, the analysis of single-cell and…

Genomics · Quantitative Biology 2024-12-09 Shuang Ge , Shuqing Sun , Huan Xu , Qiang Cheng , Zhixiang Ren

Topology optimization of microstructures plays a critical role in optimizing functional performance across diverse engineering applications. While metamaterials with enhanced mechanical properties -- such as hyperelasticity, energy…

Soft Condensed Matter · Physics 2025-01-27 Weiming Wang , Yanhao Hou , Renbo Su , Weiguang Wang , Charlie C. L. Wang

For intelligent transportation systems and autonomous vehicles to operate safely and efficiently, they must reliably predict the future motion and trajectory of surrounding agents within complex traffic environments. At the same time, the…

Machine Learning · Computer Science 2025-08-05 Mitch Kosieradzki , Seongjin Choi

In this paper, we derive an effective macroscale description suitable to describe the growth of biological tissue within a porous tissue-engineering scaffold. As in our recent work (Holden \textit{et al.} "A multiphase multiscale model for…

Tissues and Organs · Quantitative Biology 2019-10-01 E. C. Holden , B. S. Brook , S. J. Chapman , R. D. O'Dea

The ribosome flow model with input and output (RFMIO) is a deterministic dynamical system that has been used to study the flow of ribosomes during mRNA translation. The RFMIO and its variants encapsulate important properties that are…

Molecular Networks · Quantitative Biology 2018-11-20 Itzik Nanikashvili , Yoram Zarai , Alexander Ovseevich , Tamir Tuller , Michael Margaliot

Visual encoding and decoding models act as gateways to understanding the neural mechanisms underlying human visual perception. Typically, visual encoding models that predict brain activity from stimuli and decoding models that reproduce…

Machine Learning · Computer Science 2026-04-14 Weijian Mai , Mu Nan , Yu Zhu , Jiahang Cao , Rui Zhang , Yuqin Dai , Chunfeng Song , Andrew F. Luo , Jiamin Wu

Cytoplasmic streaming, the coherent flow of cytoplasm, plays a critical role in transport and mixing over large scales in eukaryotic cells. In many large cells, this process is driven by active forces at the cell boundary, such as cortical…

Biological Physics · Physics 2025-02-18 Pyae Hein Htet , Eric Lauga

Modeling the dynamics from sparsely time-resolved snapshot data is crucial for understanding complex cellular processes and behavior. Existing methods leverage optimal transport, Schr\"odinger bridge theory, or their variants to…

Machine Learning · Computer Science 2025-10-28 Zhenyi Zhang , Zihan Wang , Yuhao Sun , Tiejun Li , Peijie Zhou

Forecasting conditional stochastic nonlinear dynamical systems is a fundamental challenge repeatedly encountered across the biological and physical sciences. While flow-based models can impressively predict the temporal evolution of…

Machine Learning · Computer Science 2025-04-02 Adam P. Generale , Andreas E. Robertson , Surya R. Kalidindi

Single-cell trajectory inference from destructive time-course snapshots is fundamentally ill-posed: neither cross-time cell correspondences nor continuous trajectories are observed, so the snapshot distributions alone do not uniquely…

Genomics · Quantitative Biology 2026-05-29 Chenglei Yu , Chuanrui Wang , Bangyan Liao , Tailin Wu