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arXiv 2022年

作者： Li, Alex J. Sundar, Vikram Grigoryan, Gevorg Keating, Amy E. Department of Chemistry Massachusetts Institute of Technology United States Computational and Systems Biology Program Massachusetts Institute of Technology United States Department of Computer Science Dartmouth College United States Departments of Biology and Biological Engineering Massachusetts Institute of Technology United States

Computational protein design has the potential to deliver novel molecular structures, binders, and catalysts for myriad applications. Recent neural graph-based models that use backbone coordinate-derived features show exceptional performance on native sequence recovery tasks and are promising frameworks for design. A statistical framework for modeling protein sequence landscapes using Tertiary Motifs (TERMs), compact units of recurring structure in proteins, has also demonstrated good performance on protein design tasks. In this work, we investigate the use of TERM-derived data as features in neural protein design frameworks. Our graph-based architecture, TERMinator, incorporates TERM-based and coordinate-based information and outputs a Potts model over sequence space. TERMinator outperforms state-of-the-art models on native sequence recovery tasks, suggesting that utilizing TERM-based and coordinate-based features together is beneficial for protein design. © 2022, CC BY.

关键词： Potts model

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FaNDOM: Fast Nested Distance-Based Seeding of Optical Maps

SSRN

引用

SSRN 2021年

作者： Dehkordi, Siavash Raeisi Luebeck, Jens Bafna, Vineet Department of Computer Science & Engineering University of California San Diego San diegoCA92093 United States Bioinformatics & Systems Biology Graduate Program University of California San Diego San diegoCA92093 United States

Optical mapping provides single-molecule readouts of the locations of fluorescently labeled sequence motifs on long fragments of DNA, resolved to nucleotide-level coordinates. With the advent of microfluidic technologies for manipulating large numbers of individual molecules, and advances in the imaging of fluorescent DNA tags, it is possible to inexpensively generate high coverage and long OM molecules (>150Kbp). In addition to its use in scaffolding for de novo assembly, optical map data can also be mapped to a reference for identifying genetic structural variants implicated in Mendelian diseases and cancer. To address the computational challenge, we introduce FaNDOM (Fast Nested Distance seeding of Optical Maps) - an optical map alignment tool which greatly reduces the search space of the alignment process. On 4 benchmark human data-sets, FaNDOM was significantly (4-14X) faster than competing tools while maintaining comparable sensitivity and specificity. We used FaNDOM to map variants in 3 cancer cell-lines and identified many structural variations, including deletion of tumor-suppressor genes, duplications, gene fusions and gene-disrupting rearrangements. FaNDOM is publicly available at (https://***/jluebeck/FaNDOM). © 2021, The Authors. All rights reserved.

关键词： Genes

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International Workshop on Applications of Probability and Statistics to biology,July 11-13,2019--In Honor of Professor Minping Qian’s 80th Birthday

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Quantitative biology 2020年第2期8卷 177-186页

作者： Minghua Deng Jianfeng Feng Hong Qian Lin Wan Fengzhu Sun Center for Quantitative Biology Peking UniversityBeijing 100871China LMAM Center for Statistical ScienceSchool of Mathematical SciencesPeking UniversityBeijing 100871China Institute of Science and Technology for Brain-inspired Intelligence Fudan UniversityShanghai 200433China School of Mathematical Sciences Fudan UniversityShanghai 200433China Centre for Computational Systems Biology Fudan UniversityShanghai 200433China Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence at Fudan University Ministry of EducationShanghai 200433China Department of Computer Science University of WarwickCoventryCV47ALUnited Kingdom Department of Applied Mathematics University of WashingtonSeattleWA 98195USA NCMIS Academy of Mathematics and Systems ScienceChinese Academy of SciencesBeijing 100190China School of Mathematical Sciences University of Chinese Academy of SciencesBeijing 100049China Quantitative and Computational Biology Program University of Southern CaliforniaLos AngelesCA 90089USA

The International Workshop on Applications of Probability and Statistics to biology(APSB)was successfully held in Shanghai,China,July 11-13,*** workshop was hosted by the Institute of science and Technology for Brain-inspired Intelligence(ISTBI)at Fudan University,and in honor of the 80th birthday of *** Qian of Peking *** of the twenty eight speakers were former students or close collaborators of ***;and there were over eighty participants from all over China and United States.

关键词： Probability speakers ping

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Single-cell multi-ome regression models identify functional and disease-associated enhancers and enable chromatin potential analysis (vol 56, pg 627, 2024)

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NATURE GENETICS 2024年第6期56卷 1319-1319页

作者： Mitra, Sneha Malik, Rohan Wong, Wilfred Rahman, Afsana Hartemink, Alexander J. Pritykin, Yuri Dey, Kushal K. Leslie, Christina S. Computational and Systems Biology Program Memorial Sloan Kettering Cancer Center New York City NY USA Rye Country Day School Rye NY USA Tri-Institutional Training Program in Computational Biology and Medicine New York City NY USA Hunter College City University of New York New York City NY USA Department of Computer Science Duke University Durham NC USA Program in Computational Biology and Bioinformatics Duke University Durham NC USA Center for Genomic and Computational Biology Duke University Durham NC USA Department of Computer Science Princeton University Princeton NJ USA Lewis-Sigler Institute for Integrative Genomics Princeton University Princeton NJ USA

We present a gene-level regulatory model, single-cell ATAC + RNA linking (SCARlink), which predicts single-cell gene expression and links enhancers to target genes using multi-ome (scRNA-seq and scATAC–seq co-assay) sequencing data. The approach uses regularized Poisson regression on tile-level accessibility data to jointly model all regulatory effects at a gene locus, avoiding the limitations of pairwise gene–peak correlations and dependence on peak calling. SCARlink outperformed existing gene scoring methods for imputing gene expression from chromatin accessibility across high-coverage multi-ome datasets while giving comparable to improved performance on low-coverage datasets. Shapley value analysis on trained models identified cell-type-specific gene enhancers that are validated by promoter capture Hi-C and are 11× to 15× and 5× to 12× enriched in fine-mapped eQTLs and fine-mapped genome-wide association study (GWAS) variants, respectively. We further show that SCARlink-predicted and observed gene expression vectors provide a robust way to compute a chromatin potential vector field to enable developmental trajectory analysis.

关键词： Epigenetics Population genetics Software

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FINDING CONTINUITY AND DISCONTINUITY IN FISH SCHOOLS VIA INTEGRATED INFORMATION THEORY

arXiv

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arXiv 2018年

作者： Niizato, Takayuki Sakamoto, Kotaro Mototake, Yoh-ichi Murakami, Hisashi Tomaru, Takenori Hoshika, Tomotaro Fukushima, Toshiki Faculty of Engineering Information and Systems University of Tsukuba Japan Human Biology Program University of Tsukuba Japan Graduate School of Frontier Sciences University of Tokyo Japan Research Center for Advanced Science and Technology University of Tokyo Japan Department of Computer Science and Engineering Toyohashi University of Technology Japan

Collective behaviour is known to be the result of diverse dynamics and is sometimes likened to a living system. Although many studies have revealed the dynamics of various collective behaviours, their main focus was on the information process inside the collective, not on the whole system itself. For example, the qualitative difference between two elements and three elements as a system has rarely been investigated. Tononi et al. have proposed Integrated Information Theory (IIT) to measure the degree of consciousness Φ. IIT postulates that the amount of information loss caused by certain partitions is equivalent to the degree of information integration in the system. This measure is not only useful for estimating the degree of consciousness but can also be applied to more general network systems. Here we applied IIT (in particular, IIT 3.0 using PyPhi) to analyse real fish schools (Plecoglossus altivelis). Our hypothesis in this study is a very simple one: a living system evolves to raise its Φ value. If we accept this hypothesis, IIT reveals the existence of continuous and discontinuous properties as group size varies. For example, leadership in the fish school emerged for a school size of four or above;but not below three. Furthermore, this transition was not observed by measuring mutual information or in a simple Boids model. This result suggests that integrated information Φ can reveal some inherent properties which cannot be observed using other measures. We also discuss how the fish recognition of the figure-ground relation, that is, what determines the relevant ON and OFF states, may reveal various optimal paths for obtaining the functional evolution of collective behaviour. Copyright © 2018, The Authors. All rights reserved.

关键词： Information theory

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Publisher Correction: The ENCODE Imputation Challenge: a critical assessment of methods for cross-cell type imputation of epigenomic profiles

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Genome biology 2025年第1期26卷 31页

作者： Jacob Matthew Schreiber Carles A Boix Jin Wook Lee Hongyang Li Yuanfang Guan Chun-Chieh Chang Jen-Chien Chang Alex Hawkins-Hooker Bernhard Schölkopf Gabriele Schweikert Mateo Rojas Carulla Arif Canakoglu Francesco Guzzo Luca Nanni Marco Masseroli Mark James Carman Pietro Pinoli Chenyang Hong Kevin Y Yip Jefrey P Spence Sanjit Singh Batra Yun S Song Shaun Mahony Zheng Zhang Wuwei Tan Yang Shen Yuanfei Sun Minyi Shi Jessika Adrian Richard S Sandstrom Nina P Farrell Jessica M Halow Kristen Lee Lixia Jiang Xinqiong Yang Charles B Epstein J Seth Strattan Bradley E Bernstein Michael P Snyder Manolis Kellis William S Noble Anshul Bharat Kundaje Department of Genetics Stanford University Stanford CA USA. jmschreiber91@***. Computer Science and Artificial Intelligence Laboratory Massachusetts Institute of Technology Cambridge MA USA. Department of Genetics Stanford University Stanford CA USA. Department of Computational Medicine and Bioinformatics University of Michigan Ann Arbor MI USA. Department of Research and Development DeepSeq.AI San Francisco CA USA. RIKEN Center for Integrative Medical Sciences Yokohama Japan. Department of Empirical Inference Max Planck Institute for Intelligent Systems Stuttgart Germany. School of Life Sciences University of Dundee Dundee UK. Department of Electronics Information and Bioengineering Politecnico Di Milano Milan Italy. Department of Computational Biology University of Lausanne Lausanne Switzerland. Department of Computer Science and Engineering The Chinese University of Hong Kong Sha Tin Hong Kong. Sanford Burnham Prebys Medical Discovery Institute San Diego CA USA. Department of Electrical Engineering and Computer Sciences University of California Berkeley Berkeley CA USA. Department of Statistics University of California Berkeley Berkeley CA USA. Department of Biochemistry & Molecular Biology Center for Eukaryotic Gene Regulation Pennsylvania State University University Park PA USA. Department of Statistics Pennsylvania State University University Park PA USA. Department of Electrical and Computer Engineering Texas A&M University College Station TX USA. Altius Institute Seattle WA USA. Epigenomics Program The Broad Institute of MIT and Harvard Cambridge MA USA. Department of Genome Sciences University of Washington Seattle WA USA. Department of Computer Science Stanford University Stanford CA USA.

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Disentangling Interpretable Factors with Supervised Independent Subspace Principal Component Analysis

arXiv

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arXiv 2024年

作者： Su, Jiayu Knowles, David A. Rabadan, Raul Program for Mathematical Genomics United States Department of Systems Biology Columbia University United States Department of Biomedical Informatics Columbia University United States Department of Computer Science Columbia University United States New York Genome Center United States

The success of machine learning models relies heavily on effectively representing high-dimensional data. However, ensuring data representations capture human-understandable concepts remains difficult, often requiring the incorporation of prior knowledge and decomposition of data into multiple subspaces. Traditional linear methods fall short in modeling more than one space, while more expressive deep learning approaches lack interpretability. Here, we introduce Supervised Independent Subspace Principal Component Analysis (sisPCA), a PCA extension designed for multi-subspace learning. Leveraging the Hilbert-Schmidt Independence Criterion (HSIC), sisPCA incorporates supervision and simultaneously ensures subspace disentanglement. We demonstrate sisPCA's connections with autoencoders and regularized linear regression and showcase its ability to identify and separate hidden data structures through extensive applications, including breast cancer diagnosis from image features, learning aging-associated DNA methylation changes, and single-cell analysis of malaria infection. Our results reveal distinct functional pathways associated with malaria colonization, underscoring the essentiality of explainable representation in high-dimensional data analysis. Copyright © 2024, The Authors. All rights reserved.

关键词： Self-supervised learning

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Periodicity Scoring of Time Series Encodes Dynamical Behavior of the Tumor Suppressor p53 ⁎ ⁎

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IFAC-PapersOnLine 2021年第9期54卷 488-495页

作者： Caroline Moosmüller Christopher J. Tralie Mahdi Kooshkbaghi Zehor Belkhatir Maryam Pouryahya José Reyes Joseph O. Deasy Allen R. Tannenbaum Ioannis G. Kevrekidis C. Moosmüller and C. Tralie contributed equally to this work Department of Mathematics University of California San Diego La Jolla CA 92093 USA Department of Medical Physics Memorial Sloan-Kettering Cancer Center NY USA Department of Chemical and Biomolecular Engineering Johns Hopkins University Baltimore MD 21218 USA Department of Mathematics and Computer Science Ursinus College Collegeville PA USA Program in Applied and Computational Mathematics Princeton University NJ USA School of Engineering and Sustainable Development De Montfort University Leicester UK Cancer Biology and Genetics Program and Computational and Systems Biology Program Memorial Sloan-Kettering Cancer Center New York NY 10065 USA and Department of Systems Biology Harvard Medical School Boston MA 02115 USA Departments of Computer Science and Applied Mathematics & Statistics Stony Brook University NY USA

In this paper we analyze the dynamical behavior of the tumor suppressor protein p53, an essential player in the cellular stress response, which prevents a cell from dividing if severe DNA damage is present. When this response system is malfunctioning, e.g. due to mutations in p53, uncontrolled cell proliferation may lead to the development of cancer. Understanding the behavior of p53 is thus crucial to prevent its failing. It has been shown in various experiments that periodicity of the p53 signal is one of the main descriptors of its dynamics, and that its pulsing behavior (regular vs. spontaneous) indicates the level and type of cellular stress. In the present work, we introduce an algorithm to score the local periodicity of a given time series (such as the p53 signal), which we call Detrended Autocorrelation Periodicity Scoring (DAPS). It applies pitch detection (via autocorrelation) on sliding windows of the entire time series to describe the overall periodicity by a distribution of localized pitch scores. We apply DAPS to the p53 time series obtained from single cell experiments and establish a correlation between the periodicity scoring of a cell’s p53 signal and the number of cell division events. In particular, we show that high periodicity scoring of p53 is correlated to a low number of cell divisions and vice versa. We show similar results with a more computationally intensive state-of-the-art periodicity scoring algorithm based on topology known as Sw1PerS. This correlation has two major implications: It demonstrates that periodicity scoring of the p53 signal is a good descriptor for cellular stress, and it connects the high variability of p53 periodicity observed in cell populations to the variability in the number of cell division events.

关键词： systems biology cellular systems time series modeling bioinformatics computational biology

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PatternLab: From mass spectra to label-free differential shotgun proteomics

引用

Current Protocols in Bioinformatics 2012年第SUPPL.40期40卷

作者： Carvalho, Paulo C. Fischer, Juliana S.G. Xu, Tao Yates III, John R. Barbosa, Valmir C. Carlos Chagas Institute-Fiocruz Parańa Brazil Department of Cell Biology The Scripps Research Institute La Jolla CA United States Systems Engineering and Computer Science Program COPPE Federal University of Rio de Janeiro Brazil

PatternLab for proteomics is a self-contained computational environment for analyzing shotgun proteomic data. Recent improvements incorporate modules to facilitate the computational analysis, such as FastaDBXtractor for sequence database preparation and ProLuCID runner for simplifying and managing the protein identification search engine;modules for pushing the limits on proteomics standards, such as SEPro, which relies on a semi-labeled decoy approach for increasing confidence in filtering and organizing peptide spectrum matches;and modules with novel features, such as SEProQ for enabling labelfree quantitation by extracted ion chromatograms according to a distributed normalized ion abundance factor approach (dNIAF). Existing modules were also improved, such as the TFold module for pinpointing differentially expressed proteins. These new modules are integrated into the previously described arsenal of tools for further data analysis. Here we provide detailed instructions for operating and understanding them. © 2012 by John Wiley & Sons, Inc.

关键词： Dniaf filtering PSMs Protein identification Quantitative proteomics Semi-labeled decoy approach

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How to Stay Curious while avoiding Noisy TVs using Aleatoric Uncertainty Estimation

arXiv

引用

arXiv 2021年

作者： Mavor-Parker, Augustine N. Young, Kimberly A. Barry, Caswell Griffin, Lewis D. Centre for Artificial Intelligence University College London United Kingdom Department of Cell and Developmental Biology University College London United Kingdom Boston University Center for Systems Neuroscience Graduate Program for Neuroscience United States Department of Computer Science University College London United Kingdom

When extrinsic rewards are sparse, artificial agents struggle to explore an environment. Curiosity, implemented as an intrinsic reward for prediction errors, can improve exploration but it is known to fail when faced with action-dependent noise sources ('noisy TVs'). In an attempt to make exploring agents robust to noisy TVs, we present a simple solution: aleatoric mapping agents (AMAs). AMAs are a novel form of curiosity that explicitly ascertain which state transitions of the environment are unpredictable, even if those dynamics are induced by the actions of the agent. This is achieved by generating separate forward predictions for the mean and aleatoric uncertainty of future states, with the aim of reducing intrinsic rewards for those transitions that are unpredictable. We demonstrate that in a range of environments AMAs are able to circumvent action-dependent stochastic traps that immobilise conventional curiosity driven agents. Furthermore, we demonstrate empirically that other common exploration approaches-previously thought to be immune to agent-induced randomness-can be trapped by stochastic dynamics. Code to reproduce our experiments is provided. © 2021, CC BY.

关键词： Stochastic systems

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