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12th International Conference on Learning Representations, ICLR 2024

作者： Caro, Josue Ortega de Fonseca, Antonio H. Rizvi, Syed A. Rosati, Matteo Averill, Christopher Cross, James L. Mittal, Prateek Zappala, Emanuele Dhodapkar, Rahul M. Abdallah, Chadi G. van Dijk, David Wu Tsai Institute United States Interdepartmental Neuroscience Program Yale University United States Baylor College of Medicine United States Department of Computer Science United States Yale School of Medicine United States University of Southern California United States Interdepartmental Program in Computational Biology & Bioinformatics United States Internal Medicine United States Cardiovascular Research Center Yale University United States Department of Mathematics and Statistics Idaho State University United States

We introduce the Brain Language Model (BrainLM), a foundation model for brain activity dynamics trained on 6,700 hours of fMRI recordings. Utilizing self-supervised masked-prediction training, BrainLM demonstrates proficiency in both fine-tuning and zero-shot inference tasks. Fine-tuning allows for the accurate prediction of clinical variables like age, anxiety, and PTSD as well as forecasting of future brain states. Critically, the model generalizes well to entirely new external cohorts not seen during training. In zero-shot inference mode, BrainLM can identify intrinsic functional networks directly from raw fMRI data without any network-based supervision during training. The model also generates interpretable latent representations that reveal relationships between brain activity patterns and cognitive states. Overall, BrainLM offers a versatile and interpretable framework for elucidating the complex spatiotemporal dynamics of human brain activity. It serves as a powerful "lens" through which massive repositories of fMRI data can be analyzed in new ways, enabling more effective interpretation and utilization at scale. The work demonstrates the potential of foundation models to advance computational neuroscience research. © 2024 12th International Conference on Learning Representations, ICLR 2024. All rights reserved.

关键词： Brain

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Hyperbolic Diffusion Procrustes Analysis for Intrinsic Representation of Hierarchical Data Sets

Hyperbolic Diffusion Procrustes Analysis for Intrinsic Repre...

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International Conference on Acoustics, Speech, and Signal Processing (ICASSP)

作者： Ya-Wei Eileen Lin Yuval Kluger Ronen Talmon Viterbi Faculty of Electrical and Computer Engineering Technion Interdepartmental Program in Computational Biology and Bioinformatics Yale University Applied Math Program Yale University Department of Pathology School of Medicine Yale University

In this paper, we present Hyperbolic Diffusion Procrustes Analysis (HDPA), a new method for informative representation of hierarchical datasets based on hyperbolic geometry, diffusion geometry, and Procrustes analysis. Our method jointly embeds multiple datasets in a product manifold of hyperbolic spaces, where the data's hidden common hierarchical structure is provably recovered. In addition, our method generates an intrinsic embedding that accommodates the joint representation of multiple datasets with different features, acquired by different equipment, at different sites, or under different environmental conditions. Experimental results demonstrate the efficacy of HDPA on three biomedical datasets comprising heterogeneous gene expression and mass cytometry data.

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Entropic Optimal Transport Eigenmaps for Nonlinear Alignment and Joint Embedding of High-Dimensional Datasets

arXiv

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arXiv 2024年

作者： Landa, Boris Kluger, Yuval Ma, Rong Department of Electrical Engineering Yale University United States Program in Applied Mathematics Yale University United States Department of Biostatistics Harvard University United States Interdepartmental Program in Computational Biology and Bioinformatics Yale University United States Department of Pathology Yale University School of Medicine United States

Embedding high-dimensional data into a low-dimensional space is an indispensable component of data analysis. In numerous applications, it is necessary to align and jointly embed multiple datasets from different studies or experimental conditions. Such datasets may share underlying structures of interest but exhibit individual distortions, resulting in misaligned embeddings using traditional techniques. In this work, we propose Entropic Optimal Transport (EOT) eigenmaps, a principled approach for aligning and jointly embedding a pair of datasets with theoretical guarantees. Our approach leverages the leading singular vectors of the EOT plan matrix between two datasets to extract their shared underlying structure and align the datasets accordingly in a common embedding space. We interpret our approach as an inter-data variant of the classical Laplacian eigenmaps and diffusion maps embeddings, showing that it enjoys many favorable analogous properties. We then analyze a data-generative model where two observed high-dimensional datasets share latent variables on a common low-dimensional manifold, but each dataset is subject to data-specific translation, scaling, nuisance structures, and noise. We show that in a high-dimensional asymptotic regime, the EOT plan recovers the shared manifold structure by approximating a kernel function evaluated at the locations of the latent variables. Subsequently, we provide a geometric interpretation of our embedding by relating it to the eigenfunctions of population-level operators encoding the density and geometry of the shared manifold. Finally, we showcase the performance of our approach for data integration and embedding through simulations and analyses of real-world biological data, demonstrating its advantages over alternative methods in challenging scenarios. Copyright © 2024, The Authors. All rights reserved.

关键词： Embeddings

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Pre-Training Genomic Language Model with Variants for Better Modeling Functional Genomics

SSRN

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SSRN 2025年

作者： Liu, Tianyu Zhang, Xiangyu Ying, Rex Zhao, Hongyu Interdepartmental Program in Computational Biology & Bioinformatics Yale University New HavenCT06511 United States Department of Biostatistics Yale University New HavenCT06511 United States Department of Computer Science Yale University New HavenCT06511 United States

Sequence-to-function models can predict gene expression from sequence data and be used to link genetic information with transcriptomics data to understand regulatory processes and their effects on complex phenotypes. The genomic language models are pre-trained with large-scale DNA sequences and can generate robust representations of these sequences by learning the genomic context. However, few studies can estimate the predictability of gene expression levels and bridge these two classes of models together to explore individualized gene expression prediction. In this manuscript, we propose UKBioBERT as a DNA language model pre-trained with genetic variants from UK BioBank. We demonstrate that UKBioBERT generates informative embeddings capable of identifying gene functions, and improving gene expression prediction in cell lines, thereby enhancing our understanding of gene expression predictability. Building upon these embeddings, we combine UKBioBERT with state-of-the-art sequence-to-function architectures, Enformer and Borzoi, to create UKBioFormer and UKBioZoi. These models exhibit better performance in predicting highly predictable gene expression levels and can be generalized across different cohorts. Furthermore, UKBioFormer effectively captures the relationship between genetic variants and expression variations, enabling in-silico mutation analyses. Collectively, our findings underscore the value of integrating genomic language models and sequence-to-function approaches for advancing functional genomics research. © 2025, The Authors. All rights reserved.

关键词： Genome

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Continuous Spatiotemporal Transformers

arXiv

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arXiv 2023年

作者： de Oliveira Fonseca, Antonio Henrique Zappala, Emanuele Caro, Josue Ortega van Dijk, David Interdepartmental Neuroscience Program Yale University New HavenCT United States Department of Computer Science Yale University New HavenCT United States Department of Neuroscience Yale University New HavenCT United States Wu Tsai Institute Yale University New HavenCT United States Yale University New HavenCT United States Interdepartmental Program in Computational Biology & Bioinformatics Yale University New HavenCT United States

Modeling spatiotemporal dynamical systems is a fundamental challenge in machine learning. Transformer models have been very successful in NLP and computer vision where they provide interpretable representations of data. However, a limitation of transformers in modeling continuous dynamical systems is that they are fundamentally discrete time and space models and thus have no guarantees regarding continuous sampling. To address this challenge, we present the Continuous Spatiotemporal Transformer (CST), a new transformer architecture that is designed for modeling of continuous systems. This new framework guarantees a continuous and smooth output via optimization in Sobolev space. We benchmark CST against traditional transformers as well as other spatiotemporal dynamics modeling methods and achieve superior performance in a number of tasks on synthetic and real systems, including learning brain dynamics from calcium imaging data. © 2023, CC BY-NC-SA.

关键词： Sobolev spaces

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APIR:Aggregating Universal Proteomics Database Search Algorithms for Peptide Identification with FDR Control

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Genomics, Proteomics & bioinformatics 2024年第2期22卷 171-187页

作者： Yiling Elaine Chen Xinzhou Ge Kyla Woyshner MeiLu McDermott Antigoni Manousopoulou Scott B.Ficarro Jarrod A.Marto Kexin Li Leo David Wang Jingyi Jessica Li Department of Statistics and Data Science University of CaliforniaLos AngelesCA 90095USA Department of Immuno-Oncology Beckman Research InstituteCity of Hope National Medical CenterDuarteCA 91010USA Department of Quantitative and Computational Biology University of Southern CaliforniaLos AngelesCA 90089USA Department of Cancer Biology and Blais Proteomics Center Dana-Farber Cancer InstituteDepartment of PathologyBrigham and Women’s Hospital and Harvard Medical SchoolBostonMA 02215USA Department of Pediatrics City of Hope National Medical CenterDuarteCA 91010USA Bioinformatics Interdepartmental Program University of CaliforniaLos AngelesCA 90095USA Department of Human Genetics University of CaliforniaLos AngelesCA 90095USA Department of Computational Medicine University of CaliforniaLos AngelesCA 90095USA Department of Biostatistics University of CaliforniaLos AngelesCA 90095USA

Advances in mass spectrometry(MS)have enabled high-throughput analysis of proteomes in biological *** state-of-the-art MS data analysis relies on database search algorithms to quantify proteins by identifying peptide–spectrum matches(PSMs),which convert mass spectra to peptide *** database search algorithms use distinct search strategies and thus may identify unique ***,no existing approaches can aggregate all user-specified database search algorithms with a guaranteed increase in the number of identified peptides and a control on the false discovery rate(FDR).To fill in this gap,we proposed a statistical framework,Aggregation of Peptide Identification Results(APIR),that is universally compatible with all database search ***,under an FDR threshold,APIR is guaranteed to identify at least as many,if not more,peptides as individual database search algorithms *** of APIR on a complex proteomics standard dataset showed that APIR outpowers individual database search algorithms and empirically controls the *** data studies showed that APIR can identify disease-related proteins and post-translational modifications missed by some individual database search *** APIR framework is easily extendable to aggregating discoveries made by multiple algorithms in other high-throughput biomedical data analysis,e.g.,differential gene expression analysis on RNA sequencing *** APIR R package is available at https://***/yiling0210/APIR.

关键词： Shotgun proteomics Peptide–spectrum match Peptide identification Aggregation of lists FDR control

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Learning Multi-cellular Representations of Single-Cell Transcriptomics Data Enables Characterization of Patient-Level Disease States 29th

Learning Multi-cellular Representations of Single-Cell Tran...

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29th International Conference on Research in Computational Molecular Biology, RECOMB 2025

作者： Liu, Tianyu De Brouwer, Edward Kuo, Tony Diamant, Nathaniel Missarova, Alsu Wang, Hanchen Hao, Minsheng Bravo, Hector Corrada Scalia, Gabriele Regev, Aviv Heimberg, Graham Research and Early Development Genentech South San FranciscoCA94080 United States Interdepartmental Program in Computational Biology and Bioinformatics Yale University New HavenCT06511 United States Roche Informatics F. Hoffmann-La Roche Ltd. Mississauga Canada Department of Computer Science Stanford University Palo AltoCA94035 United States

ISBN: (纸本)9783031902512

Single-cell RNA-seq (scRNA-seq) has become a prominent tool for studying human biology and disease. The availability of massive scRNA-seq datasets and advanced machine learning techniques has recently driven the development of single-cell foundation models that provide informative and versatile cell representations based on expression profiles. However, to understand disease states, we need to consider entire tissue ecosystems, simultaneously considering many different interacting cells. Here, we tackle this challenge by generating patient-level representations derived from multi-cellular expression context measured with scRNA-seq of tissues. We develop PaSCient, a novel model that employs a multi-level representation learning paradigm and provides importance scores at the individual cell and gene levels for fine-grained analysis across multiple cell types and gene programs characteristic of a given disease. We apply PaSCient to learn a disease model across a large-scale scRNA-seq atlas of 12.5 million cells from over 2,700 patients. Comprehensive and rigorous benchmarking demonstrates the superiority of PaSCient in disease classification and its multiple downstream applications, including dimensionality reduction, gene/cell type prioritization, and patient subgroup discovery. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2025.

关键词： Biomolecules

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Multifaceted role of RNA editing in promoting loss-of-function of PODXL in cancer

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iScience 2022年第8期25卷 104836页

作者： Fu, Ting Chan, Tracey W. Bahn, Jae Hoon Kim, Tae-Hyung Rowat, Amy C. Xiao, Xinshu Molecular Cellular and Integrative Physiology Interdepartmental Program University of California Los Angeles Los Angeles 90095 CA United States Bioinformatics Interdepartmental Program University of California Los Angeles Los Angeles 90095 CA United States Department of Integrative Biology and Physiology University of California Los Angeles Los Angeles 90095 CA United States

PODXL, a protein that is dysregulated in multiple cancers, plays an important role in promoting cancer metastasis. In this study, we report that RNA editing promotes the inclusion of a PODXL alternative exon. The resulting edited PODXL long isoform is more prone to protease digestion and has the strongest effects on reducing cell migration and cisplatin chemoresistance among the three PODXL isoforms (short, unedited long, and edited long isoforms). Importantly, the editing level of the PODXL recoding site and the inclusion level of the PODXL alternative exon are strongly associated with overall patient survival in Kidney Renal Clear Cell Carcinoma (KIRC). Supported by significant enrichment of exonic RNA editing sites in alternatively spliced exons, we hypothesize that exonic RNA editing sites may enhance proteomic diversity through alternative splicing, in addition to amino acid changes, a previously under-appreciated aspect of RNA editing function. © 2022 The Author(s)

关键词： bioinformatics Biological sciences cancer omics

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Hyperbolic procrustes analysis using riemannian geometry 21

Hyperbolic procrustes analysis using riemannian geometry

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Proceedings of the 35th International Conference on Neural Information Processing Systems

作者： Ya-Wei Eileen Lin Yuval Kluger Ronen Talmon Viterbi Faculty of Electrical and Computer Engineering Technion Program in Applied Mathematics Yale University and Interdepartmental Program in Computational Biology and Bioinformatics Yale University and Department of Pathology Yale University

ISBN: (纸本)9781713845393

Label-free alignment between datasets collected at different times, locations, or by different instruments is a fundamental scientific task. Hyperbolic spaces have recently provided a fruitful foundation for the development of informative representations of hierarchical data. Here, we take a purely geometric approach for label-free alignment of hierarchical datasets and introduce hyperbolic Procrustes analysis (HPA). HPA consists of new implementations of the three prototypical Procrustes analysis components: translation, scaling, and rotation, based on the Riemannian geometry of the Lorentz model of hyperbolic space. We analyze the proposed components, highlighting their useful properties for alignment. The efficacy of HPA, its theoretical properties, stability and computational efficiency are demonstrated in simulations. In addition, we showcase its performance on three batch correction tasks involving gene expression and mass cytometry data. Specifically, we demonstrate high-quality unsupervised batch effect removal from data acquired at different sites and with different technologies that outperforms recent methods for label-free alignment in hyperbolic spaces.

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Synthetic Control Removes Spurious Discoveries from Double Dipping in Single-Cell and Spatial Transcriptomics Data Analyses 29th

Synthetic Control Removes Spurious Discoveries from Double ...

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29th International Conference on Research in Computational Molecular Biology, RECOMB 2025

作者： Song, Dongyuan Chen, Siqi Lee, Christy Li, Kexin Ge, Xinzhou Li, Jingyi Jessica Department of Genetics and Genome Sciences University of Connecticut Health Center FarmingtonCT06032 United States Interdepartmental Program of Bioinformatics University of California Los Angeles Los AngelesCA90095-7246 United States Department of Statistics and Data Science University of California Los Angeles Los AngelesCA90095-1554 United States Department of Statistics Oregon State University CorvallisOR97331-4606 United States

ISBN: (纸本)9783031902512

Double dipping is a common analytical pitfall in single-cell and spatial transcriptomics data analysis: after a clustering algorithm finds clusters as putative cell types or spatial domains, statistical tests are applied to the same data to identify differentially expressed (DE) genes as potential cell-type or spatial-domain markers. Because the genes that contribute to clustering are inherently likely to be identified as DE genes, double dipping can result in false-positive markers, especially when clusters are spurious, leading to ambiguously defined cell types or spatial domains. To address this challenge, we propose ClusterDE, a statistical method designed to identify post-clustering DE genes as reliable markers of cell types and spatial domains, while controlling the false discovery rate (FDR) regardless of clustering quality. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2025.

关键词： Biomolecules

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