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Exploration of Dark Chemical Genomics Space via Portal Learning: Applied to Targeting the Undruggable Genome and COVID-19 Anti-Infective Polypharmacology

Research Square

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Research Square 2021年

作者： Cai, Tian Xie, Li Chen, Muge Liu, Yang He, Di Zhang, Shuo Mura, Cameron Bourne, Philip E. Xie, Lei Ph.D. Program in Computer Science The Graduate Center The City University of New York New York10016 United States Department of Computer Science Hunter College The City University of New York New York10065 United States Master Program in Computer Science Courant Institute of Mathematical Sciences New York University United States School of Data Science Department of Biomedical Engineering University of Virginia VA22903 United States Helen and Robert Appel Alzheimer’s Disease Research Institute Feil Family Brain & Mind Research Institute Weill Cornell Medicine Cornell University New York10021 United States

Advances in biomedicine are largely fueled by exploring uncharted territories of human biology. Machine learning can both enable and accelerate discovery, but faces a fundamental hurdle when applied to unseen data with distributions that differ from previously observed ones—a common dilemma in scientific inquiry. We have developed a new deep learning framework, called Portal Learning, to explore dark chemical and biological space. Three key, novel components of our approach include: (i) end-to-end, step-wise transfer learning, in recognition of biology’s sequence-structure-function paradigm, (ii) out-of-cluster meta-learning, and (iii) stress model selection. Portal Learning provides a practical solution to the out-of-distribution (OOD) problem in statistical machine learning. Here, we have implemented Portal Learning to predict chemical-protein interactions on a genome-wide scale. Systematic studies demonstrate that Portal Learning can effectively assign ligands to unexplored gene families (unknown functions), versus existing state-of-the-art methods. Compared with AlphaFold2-based protein-ligand docking, Portal Learning significantly improved the performance by 79% in PR-AUC and 27% in ROC-AUC, respectively. The superior performance of Portal Learning allowed us to target previously "undruggable" proteins and design novel polypharmacological agents for disrupting interactions between SARS-CoV-2 and human proteins. Portal Learning is general-purpose and can be further applied to other areas of scientific inquiry. © 2021, CC BY.

关键词： Coronavirus

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Improving Incremental Learning: A Closer Look at the Softmax Function

SSRN

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SSRN 2024年

作者： Zhai, Zheng Zhang, Jiali Wang, Haiyu Wu, Mingxin Yang, Keshun Qiao, Xiaoyan Sun, Qiang Beijing Normal University No.18 Jinfeng Road Guangdong Zhuhai519087 China Shandong Technology and Business University Shandong Yantai China Yantai Key Laboratory of Big Data Modeling and Intelligent Computing Shandong China Immersion Technology and Evaluation Shandong Engineering Research Center Shandong China School of Mathematics Sichuan University Chengdu China College of Liberal Arts and Sciences University of Illinois Urbana-Champaign IL United States Department of Statistical Sciences University of Toronto ON Canada Department of Computer Science University of Toronto ON Canada Department of Statistics and Data Science MBZUAI Abu Dhabi United Arab Emirates

This paper investigates the limitations of the widely adopted softmax cross-entropy loss in incremental learning problems. Specifically, we highlight how the shift-invariant property of this loss function can lead to multiple optimal solutions and imbalanced weights across different tasks, which exacerbates catastrophic forgetting. To address these issues, we propose two key modifications to the objective function: (1) regularizing or replacing the original joint distillation loss with a summation of task-specific distillation losses, and/or (2) utilizing a shift-sensitive prediction loss function, such as the binary cross-entropy loss. Numerical experiments validate the effectiveness of these proposals, demonstrating improved prediction accuracy and a significant reduction in forgetting. © 2024, The Authors. All rights reserved.

关键词： Adversarial machine learning

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Exploration of dark chemical genomics space via portal learning: Applied to targeting the undruggable genome and COVID-19 anti-infective polypharmacology

arXiv

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arXiv 2021年

Advances in biomedicine are largely fueled by exploring uncharted territories of human biology. Machine learning can both enable and accelerate discovery, but faces a fundamental hurdle when applied to unseen data with distributions that differ from previously observed ones—a common dilemma in scientific inquiry. We have developed a new deep learning framework, called Portal Learning, to explore dark chemical and biological space. Three key, novel components of our approach include: (i) end-to-end, step-wise transfer learning, in recognition of biology’s sequence-structure-function paradigm, (ii) out-of-cluster meta-learning, and (iii) stress model selection. Portal Learning provides a practical solution to the out-of-distribution (OOD) problem in statistical machine learning. Here, we have implemented Portal Learning to predict chemical-protein interactions on a genome-wide scale. Systematic studies demonstrate that Portal Learning can effectively assign ligands to unexplored gene families (unknown functions), versus existing state-of-the-art methods, thereby allowing us to target previously "undruggable" proteins and design novel polypharmacological agents for disrupting interactions between SARS-CoV-2 and human proteins. Portal Learning is general-purpose and can be further applied to other areas of scientific *** Codes 68T07 © 2021, CC BY.

关键词： Genes

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Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional space by local structures in atomistic simulations

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Physical Review B 2022年第7期105卷 075107-075107页

作者： Ryo Tamura Momo Matsuda Jianbo Lin Yasunori Futamura Tetsuya Sakurai Tsuyoshi Miyazaki International Center for Materials Nanoarchitectonics National Institute for Materials Science Tsukuba 305-0044 Japan Research and Services Division of Materials Data and Integrated System National Institute for Materials Science Tsukuba 305-0044 Japan Graduate School of Frontier Sciences The University of Tokyo Chiba 277-8568 Japan Department of Computer Science University of Tsukuba Tsukuba 305-8573 Japan Center for Artificial Intelligence University of Tsukuba Tsukuba 305-8573 Japan Master's/Doctoral Program in Life Science Innovation University of Tsukuba Tsukuba 305-8577 Japan

Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art atomistic simulations. However, it has become increasingly difficult to understand what is actually happening and mechanisms, for example, in molecular dynamics (MD) simulations. We propose an unsupervised machine learning method to analyze the local structure around a target atom. The proposed method, which uses the two-step locality preserving projections (TS-LPP), can find a low-dimensional space wherein the distributions of data points for each atom or groups of atoms can be properly captured. We demonstrate that the method is effective for analyzing the MD simulations of crystalline, liquid, and amorphous states and the melt-quench process from the perspective of local structures. The proposed method is demonstrated on a silicon single-component system, a silicon-germanium binary system, and a copper single-component system.

关键词： Amorphous materials Machine learning Molecular dynamics

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Position: Bayesian deep learning is needed in the age of large-scale AI 24

Position: Bayesian deep learning is needed in the age of lar...

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Proceedings of the 41st International Conference on Machine Learning

作者： Theodore Papamarkou Maria Skoularidou Konstantina Palla Laurence Aitchison Julyan Arbel David Dunson Maurizio Filippone Vincent Fortuin Philipp Hennig José Miguel Hernández-Lobato Aliaksandr Hubin Alexander Immer Theofanis Karaletsos Mohammad Emtiyaz Khan Agustinus Kristiadi Yingzhen Li Stephan Mandt Christopher Nemeth Michael A. Osborne Tim G. J. Rudner David Rügamer Yee Whye Teh Max Welling Andrew Gordon Wilson Ruqi Zhang Department of Mathematics The University of Manchester Manchester UK Eric and Wendy Schmidt Center Broad Institute of MIT and Harvard Cambridge Spotify London UK Computational Neuroscience Unit University of Bristol Bristol UK Centre Inria de l'Université Grenoble Alpes Grenoble France Department of Statistical Science Duke University Statistics Program KAUST Saudi Arabia Helmholtz AI Munich Germany and Department of Computer Science Technical University of Munich Munich Germany and Munich Center for Machine Learning Munich Germany Tübingen AI Center University of Tübingen Tübingen Germany Department of Engineering University of Cambridge Cambridge UK Department of Mathematics University of Oslo Oslo Norway and Bioinformatics and Applied Statistics Norwegian University of Life Sciences Ås Norway Department of Computer Science ETH Zurich Switzerland Chan Zuckerberg Initiative California Center for Advanced Intelligence Project RIKEN Tokyo Japan Vector Institute Toronto Canada Department of Computing Imperial College London London UK Department of Computer Science UC Irvine Irvine Department of Mathematics and Statistics Lancaster University Lancaster UK Department of Engineering Science University of Oxford Oxford UK Center for Data Science New York University New York Munich Center for Machine Learning Munich Germany and Department of Statistics LMU Munich Munich Germany DeepMind London UK and Department of Statistics University of Oxford Oxford UK Informatics Institute University of Amsterdam Amsterdam Netherlands Courant Institute of Mathematical Sciences and Center for Data Science Computer Science Department New York University New York Department of Computer Science Purdue University West Lafayette

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential.

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Ramadhan short-term electric load: A hybrid model of cycle spinning wavelet and group method data handling (CSW-GMDH)

IAENG International Journal of Computer Science

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IAENG International Journal of computer science 2019年第4期46卷 670页

作者： Caraka, Rezzy Eko Chen, Rung Ching Toharudin, Toni Pardamean, Bens Bakar, Sakhinah Abu Yasin, Hasbi College of Informatics Chaoyang University of Technology Taichung City41349 Taiwan Department of Statistics Padjadjaran University Bandung Indonesia College of Informatics Chaoyang University of Technology Taichung City41349 Indonesia Bioinformatics Data Science Research Center Bina Nusantara University Indonesia BINUS Graduate Program-Master of Computer Science Bina Nusantara University. Indonesia School of Mathematical Sciences FST The National University of Malaysia Malaysia Department of Statistics Diponegoro University Semarang Indonesia

In general, performing a nonlinearity time series analysis in the modeling of data can reach a robust and increase the quality of the results. Wavelet methods have successfully been applied in a great variety of applications for modeling also forecasting. Wavelet Transform divided into two categories. There is continuous wavelet (CWT) and a discrete wavelet transform (DWT). Cycle spinning unlike the discrete wavelet transform (DWT), is highly redundant, non-orthogonal, also defined naturally for all sample sizes. There is a Group Method of data Handling (GMDH) algorithm, which is a multivariate analysis method can be used in modeling and identifying uncertainty on linear also nonlinearity systems. In this paper, we aim to explain the combination of A-Trous wavelet transforms applied on cycle spinning and group method of data handling (GMDH) in data of short-term electric load holy month of Ramadhan from 2014 to 2015. © 2019, International Association of Engineers.

关键词： Discrete wavelet transforms

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Cell2Sentence: teaching large language models the language of biology 24

Cell2Sentence: teaching large language models the language o...

引用

Proceedings of the 41st International Conference on Machine Learning

作者： Daniel Levine Syed Asad Rizvi Sacha Lévy Nazreen Pallikkavaliyaveetil David Zhang Xingyu Chen Sina Ghadermarzi Ruiming Wu Zihe Zheng Ivan Vrkic Anna Zhong Daphne Raskin Insu Han Antonio Henrique De Oliveira Fonseca Josue Ortega Caro Amin Karbasi Rahul M. Dhodapkar David Van Dijk Department of Computer Science Yale University New Haven CT School of Engineering Applied Science University of Pennsylvania Philadelphia PA School of Computer and Communication Sciences Swiss Federal Institute of Technology Lausanne Lausanne Switzerland Department of Computer Science Yale University New Haven CT and Department of Neuroscience Yale School of Medicine New Haven CT Department of Computer Science Yale University New Haven CT and Department of Neuroscience Yale School of Medicine New Haven CT and Wu Tsai Institute Yale University New Haven CT Google and Yale Institute for Foundations of Data Science New Haven CT and Department of Computer Science Yale University New Haven CT and Yale School of Engineering and Applied Science New Haven CT Roski Eye Institute University of Southern California Los Angeles CA and Department of Internal Medicine (Cardiology) Yale School of Medicine New Haven CT Department of Computer Science Yale University New Haven CT and Yale Institute for Foundations of Data Science New Haven CT and Wu Tsai Institute Yale University New Haven CT and Cardiovascular Research Center Yale School of Medicine New Haven CT and Interdepartmental Program in Computational Biology & Bioinformatics Yale University New Haven CT and Department of Internal Medicine (Cardiology) Yale School of Medicine New Haven CT

We introduce Cell2Sentence (C2S), a novel method to directly adapt large language models to a biological context, specifically single-cell transcriptomics. By transforming gene expression data into "cell sentences," C2S bridges the gap between natural language processing and biology. We demonstrate cell sentences enable the fine-tuning of language models for diverse tasks in biology, including cell generation, complex cell-type annotation, and direct data-driven text generation. Our experiments reveal that GPT-2, when fine-tuned with C2S, can generate biologically valid cells based on cell type inputs, and accurately predict cell types from cell sentences. This illustrates that language models, through C2S fine-tuning, can acquire a significant understanding of single-cell biology while maintaining robust text generation capabilities. C2S offers a flexible, accessible framework to integrate natural language processing with transcriptomics, utilizing existing models and libraries for a wide range of biological applications.

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Explainable machine learning models for estimating daily dissolved oxygen concentration of the Tualatin River

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Engineering Applications of Computational Fluid Mechanics 2024年第1期18卷

作者： Li, Shuguang Qasem, Sultan Noman Band, Shahab S. Ameri, Rasoul Pai, Hao-Ting Mehdizadeh, Saeid School of Computer Science and Technology Shandong Technology and Business University Yantai China Computer Science Department College of Computer and Information Sciences Imam Mohammad Ibn Saud Islamic University (IMSIU) Riyadh Saudi Arabia Computer Science Department Faculty of Applied Science Taiz University Taiz Yemen Future Technology Research Center National Yunlin University of Science and Technology Douliu Taiwan Department of Information Management International Graduate School of Artificial Intelligence National Yunlin University of Science and Technology Douliu Taiwan Department of Information Management National Yunlin University of Science and Technology Douliu Taiwan Bachelor Program of Big Data Applications in Business National Pingtung University Pingtung Taiwan Water Engineering Department Urmia University Urmia Iran

Monitoring the quality of river water is of fundamental importance and needs to be taken into consideration when it comes to the research into the hydrological field. In this context, the concentration of the dissolved oxygen (DO) is one of the most significant indicators of the quality of river water. The current study aimed to estimate the minimum, maximum, and mean DO concentrations (DO min, DO max, DO mean) at a gauging station located on Tualatin River, United States. To that end, four machine learning models, such as support vector regression (SVR), multi-layer perceptron (MLP), random forest (RF), and gradient boosting (GB) were established. Root mean square error (RMSE), mean absolute error (MAE), coefficient of correlation (R), and Nash-Sutcliffe efficiency (NSE) metrics were employed to better assess the accuracies of these models. The modeling results demonstrated that the SVR and MLP surpassed the RF and GB models. Despite this, the SVR was concluded to be the best-performing method when used to estimate the DO min, DO max, and DO mean. The best error statistics in the testing phase were related to the SVR model with full (four) inputs to estimate DO mean concentration (RMSE = 0.663 mg/l, MAE = 0.508 mg/l, R = 0.945, NSE = 0.875). Finally, the explainability of the superior models (i.e. SVR models) was conducted using SHapley Additive exPlanations (SHAP) for the first time to estimate DO concentration. In fact, evaluating the explainability of machine learning models can provide useful information about the impact of each of the input estimators used in the procedure of models development. It was concluded that the specific conductance (SC) and followed by water temperature (WT) could provide the most contributions for estimating the DO min, DO max, and DO mean concentrations. © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

关键词： dissolved oxygen concentration estimation Explainable machine learning SHapley additive explanations

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Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI

arXiv

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arXiv 2024年

作者： Papamarkou, Theodore Skoularidou, Maria Palla, Konstantina Aitchison, Laurence Arbel, Julyan Dunson, David Filippone, Maurizio Fortuin, Vincent Hennig, Philipp Hernández-Lobato, José Miguel Hubin, Aliaksandr Immer, Alexander Karaletsos, Theofanis Khan, Mohammad Emtiyaz Kristiadi, Agustinus Li, Yingzhen Mandt, Stephan Nemeth, Christopher Osborne, Michael A. Rudner, Tim G.J. Rügamer, David Teh, Yee Whye Welling, Max Wilson, Andrew Gordon Zhang, Ruqi Department of Mathematics The University of Manchester Manchester United Kingdom Eric and Wendy Schmidt Center Broad Institute of MIT and Harvard Cambridge United States Spotify London United Kingdom Computational Neuroscience Unit University of Bristol Bristol United Kingdom Centre Inria de l'Université Grenoble Alpes Grenoble France Department of Statistical Science Duke University United States Statistics Program KAUST Saudi Arabia Helmholtz AI Munich Germany Department of Computer Science Technical University of Munich Munich Germany Munich Center for Machine Learning Munich Germany Tübingen AI Center University of Tübingen Tübingen Germany Department of Engineering University of Cambridge Cambridge United Kingdom Department of Mathematics University of Oslo Oslo Norway Bioinformatics and Applied Statistics Norwegian University of Life Sciences Ås Norway Department of Computer Science ETH Zurich Switzerland Chan Zuckerberg Initiative CA United States Center for Advanced Intelligence Project RIKEN Tokyo Japan Vector Institute Toronto Canada Department of Computing Imperial College London London United Kingdom Department of Computer Science UC Irvine Irvine United States Department of Mathematics and Statistics Lancaster University Lancaster United Kingdom Department of Engineering Science University of Oxford Oxford United Kingdom Center for Data Science New York University New York United States Department of Statistics LMU Munich Munich Germany DeepMind London United Kingdom Department of Statistics University of Oxford Oxford United Kingdom Informatics Institute University of Amsterdam Amsterdam Netherlands Courant Institute of Mathematical Sciences Center for Data Science Computer Science Department New York University New York United States Department of Computer Science Purdue University West Lafayette United States

关键词： Large datasets

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Procedure to Reveal the Mechanism of Pattern Formation Process by Topological data Analysis

arXiv

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arXiv 2022年

作者： Mototake, Yoh-Ichi Mizumaki, Masaichiro Kudo, Kazue Fukumizu, Kenji Graduate School of Social Data Science Hitotsubashi University 2-1 Naka Kunitachi Tokyo186-8601 Japan Graduate School of Science and Technology Kumamoto University 2-39-1 Kurokami Chuo-ku Kumamoto Kumamoto860-8555 Japan Department of Computer Science Ochanomizu University 2-1-1 Otsuka Bunkyo-ku Tokyo112-8610 Japan Department of Computer and Mathematical Sciences Tohoku University 6-3-09 Aoba Aramaki-aza Aoba-ku Sendai Miyagi980-8579 Japan The Institute of Statistical Mathematics 10-3 Midori-cho Tachikawa Tokyo190-8562 Japan

Topological data analysis (TDA) is a versatile tool that can be used to extract scientific knowledge from complex pattern formation processes. However, the physics correspondence between the features obtained from TDA and pattern dynamics does not agree one-to-one, and the physical interpretation of the TDA features needs to be set appropriately according to the phenomenon to be analyzed. In this study, we propose an analytical procedure to physically interpret pattern dynamics through TDA and machine learning techniques. The proposed procedure was applied to the process of magnetic domain pattern formation to quantify non-trivial domain pattern classifications and reveal the nature of the underlying dynamics. On the basis of these findings, we also propose a candidate reduction model to understand the nature of magnetic domain formation. Copyright © 2022, The Authors. All rights reserved.

关键词： Topology

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