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41st International Conference on Machine Learning, ICML 2024

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

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 finetuning 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 finetuning, 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. Copyright 2024 by the author(s)

关键词： Gene expression

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SRBench++: Principled Benchmarking of Symbolic Regression With Domain-Expert Interpretation

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IEEE Transactions on Evolutionary Computation 2024年 1-1页

作者： de Franca, F.O. Virgolin, M. Kommenda, M. Majumder, M.S. Cranmer, M. Espada, G. Ingelse, L. Fonseca, A. Landajuela, M. Petersen, B. Glatt, R. Mundhenk, N. Lee, C.S. Hochhalter, J.D. Randall, D.L. Kamienny, P. Zhang, H. Dick, G. Simon, A. Burlacu, B. Kasak, Jaan Machado, Meera Wilstrup, Casper Cavaz, W.G.L. Federal University of ABC Santo Andre Brazil Evolutionary Intelligence group Centrum Wiskunde and Informatica Science Park Amsterdam Netherlands University of Applied Sciences Upper Austria Hagenberg Austria Computational Health Informatics Program Boston Children’s Hospital Harvard Medical School Boston USA Center for Computational Astrophysics Flatiron Institute and Department of Astrophysical Sciences of Princeton University USA LASIGE Faculdade de Ciências Universidade de Lisboa Lisboa Portugal Computational Engineering Division Lawrence Livermore National Laboratory Livermore USA Department of Mechanical Engineering University of Utah Utah USA Meta FAIR France Victoria University of Wellington School of Engineering and Computer Science New Zealand University of otago Department of Information Science New Zealand Institut für Angewandte Physik Universität TübingenMax Planck Institute for Intelligent Systems Tübingen Germany Abzu AI Orient Plads 1 Nordhavn Denmark

Symbolic regression searches for analytic expressions that accurately describe studied phenomena. The main promise of this approach is that it may return an interpretable model that can be insightful to users, while maintaining high accuracy. The current standard for benchmarking these algorithms is SRBench, which evaluates methods on hundreds of datasets that are a mix of real-world and simulated processes spanning multiple domains. At present, the ability of SRBench to evaluate interpretability is limited to measuring the size of expressions on real-world data, and the exactness of model forms on synthetic data. In practice, model size is only one of many factors used by subject experts to determine how interpretable a model truly is. Furthermore, SRBench does not characterize algorithm performance on specific, challenging sub-tasks of regression such as feature selection and evasion of local minima. In this work, we propose and evaluate an approach to benchmarking SR algorithms that addresses these limitations of SRBench by 1) incorporating expert evaluations of interpretability on a domain-specific task, and 2) evaluating algorithms over distinct properties of data science tasks. We evaluate 12 modern symbolic regression algorithms on these benchmarks and present an in-depth analysis of the results, discuss current challenges of symbolic regression algorithms and highlight possible improvements for the benchmark itself. Authors

关键词： Benchmarking

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An analysis of reconstruction noise from undersampled 4D flow MRI

arXiv

引用

arXiv 2022年

作者： Partin, Lauren Schiavazzi, Daniele E. Long, Carlos A. Sing Department Of Applied And Computational Mathematics And Statistics University Of Notre Dame Notre DameIN United States Institute For Mathematical And Computational Engineering Institute For Biological And Medical Engineering Pontificia Universidad Católica De Chile Santiago Chile ANID - Millennium Science Initiative Program Millennium Nucleus Center For The Discovery Of Structures In Complex Data Chile ANID - Millennium Science Initiative Program Millennium Nucleus Center For Cardiovascular Magnetic Resonance Chile

Novel Magnetic Resonance (MR) imaging modalities can quantify hemodynamics but require long acquisition times, precluding its widespread use for early diagnosis of cardiovascular disease. To reduce the acquisition times, reconstruction methods from undersampled measurements are routinely used, that leverage representations designed to increase image compressibility. Reconstructed anatomical and hemodynamic images may present visual artifacts. Although some of these artifact are essentially reconstruction errors, and thus a consequence of undersampling, others may be due to measurement noise or the random choice of the sampled frequencies. Said otherwise, a reconstructed image becomes a random variable, and both its bias and its covariance can lead to visual artifacts;the latter leads to spatial correlations that may be misconstrued for visual information. Although the nature of the former has been studied in the literature, the latter has not received as much attention. In this study, we investigate the theoretical properties of the random perturbations arising from the reconstruction process, and perform a number of numerical experiments on simulated and MR aortic flow. Our results show that the correlation length remains limited to two to three pixels when a Gaussian undersampling pattern is combined with recovery algorithms based on 1-norm minimization. However, the correlation length may increase significantly for other undersampling patterns, higher undersampling factors (i.e., 8× or 16× compression), and different reconstruction methods. © 2022, CC BY-NC-ND.

关键词： Magnetic resonance

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Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials

arXiv

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arXiv 2025年

作者： Wang, Yuxuan Zacharias, Marios Zhang, Xiao Pant, Nick Even, Jacky Poudeu, Pierre F.P. Kioupakis, Emmanouil Department of Materials Science and Engineering University of Michigan Ann ArborMI48109 United States Univ Rennes INSA Rennes CNRS Institut FOTON - UMR 6082 RennesF-35000 France Applied Physics Program University of Michigan Ann ArborMI48109 United States Oden Institute for Computational Engineering and Sciences The University of Texas at Austin AustinTX78712 United States

Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic Cu2Se, we show that positional polymorphism yields extremely overdamped anharmonic vibrations while preserving transverse acoustic phonons, consistent with experiments. We also demonstrate well-defined electronic band structures with large band gap openings due to polymorphism of 1.0 eV and calculate anharmonic electron-phonon renormalization, yielding band gap narrowing with increasing temperature in agreement with previous measurements. Our approach opens the way for efficient ab initio electronic structure calculations in superionic crystals to elucidate their compelling high figure-of-merit. © 2025, CC BY-NC-ND.

关键词： Energy gap

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Near-Optimal Pilot Assignment in Cell-Free Massive MIMO

arXiv

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arXiv 2023年

作者： Guedes, Raphael M. de Rezende, José F. Barbosa, Valmir C. Informatics and Computer Science Department State University of Rio de Janeiro RJ Rio de Janeiro20550-900 Brazil Systems Engineering and Computer Science Program Federal University of Rio de Janeiro RJ Rio de Janeiro21941-914 Brazil Graduate Program in Computational Sciences State University of Rio de Janeiro RJ Rio de Janeiro20550-900 Brazil

Cell-free massive MIMO systems are currently being considered as potential enablers of future (6G) technologies for wireless communications. By combining distributed processing and massive MIMO, they are expected to deliver improved user coverage and efficiency. A possible source of performance degradation in such systems is pilot contamination, which contributes to causing interference during uplink training and affects channel estimation negatively. Contamination occurs when the same pilot sequence is assigned to more than one user. This is in general inevitable, as the number of mutually orthogonal pilot sequences corresponds to only a fraction of the coherence interval. We introduce a new algorithm for pilot assignment and analyze its performance both from a theoretical perspective and in computational experiments. We show that it has an approximation ratio close to 1 for a plausibly large number of orthogonal pilot sequences, as well as low computational complexity under massive parallelism. We also show that, on average, it outperforms other methods in terms of per-user SINR and throughput on the uplink. Copyright © 2023, The Authors. All rights reserved.

关键词： Channel estimation

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Metapopulation models imply non-Poissonian statistics of interevent times

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Physical Review Research 2022年第1期4卷 013050-013050页

作者： Elohim Fonseca dos Reis Naoki Masuda Department of Mathematics State University of New York at Buffalo Buffalo 14260-2900 New York USA Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo 14260-5030 New York USA Faculty of Science and Engineering Waseda University Tokyo 169-8555 Japan

Interevent times in temporal contact data from humans and animals typically obey heavy-tailed distributions, which impacts contagion and other dynamical processes on networks. We theoretically show that distributions of interevent times heavier-tailed than exponential distributions are a consequence of the most basic metapopulation model used in epidemiology and ecology, in which individuals move from one patch to another according to the simple random walk. Our results hold true irrespective of the network structure and also for more realistic mobility rules such as high-order random walks and the recurrent mobility patterns used for modeling human dynamics.

关键词： Continuous-time random walk Population dynamics Networks & random structures Social networks Diffusion & random walks Markovian processes Non-Markovian processes

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Ciwars: A Web Server for Antibiotic Resistance Surveillance Using Longitudinal Metagenomic Data

SSRN

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SSRN 2024年

作者： Emon, Muhit Islam Cheung, Yat Fei Stoll, James Rumi, Monjura Afrin Brown, Connor Choi, Joung Min Moumi, Nazifa Ahmed Ahmed, Shafayat Song, Haoqiu Sein, Justin Yao, Shunyu Khan, Ahmad Gupta, Suraj Kulkarni, Rutwik Butt, Ali Vikesland, Peter Pruden, Amy Zhang, Liqing Department of Computer Science Virginia Tech BlacksburgVA24060 United States Fralin Life Science Institute Virginia Tech BlacksburgVA24060 United States Department of Civil and Environmental Engineering Virginia Tech BlacksburgVA24060 United States The Interdisciplinary PhD Program in Genetics Bioinformatics and Computational Biology Virginia Tech BlacksburgVA24060 United States

The rise of antibiotic resistance (AR) poses substantial threats to human and animal health, food security, and economic stability. Wastewater-based surveillance (WBS) has emerged as a powerful strategy for population-level AR monitoring, providing valuable data to guide public health and policy decisions. Metagenomic sequencing is especially promising, as it can yield comprehensive profiles of antibiotic resistance genes (ARGs) and other genes relevant to AR in a single run. However, online analytical platforms to facilitate continuous AR monitoring through longitudinal metagenomic data are lacking. To address this, we introduce Cyberinfrastructure for Waterborne Antibiotic Resistance Surveillance (CIWARS), a web server configured for characterizing key AR trends from longitudinal metagenomic WBS data. CIWARS offers comprehensive ARG and taxonomic profiling, along with detection of anomalous AR indicators over time, aiding in identifying potential events of concern, such as the emergence of resistant strains or outbreaks. Through interactive temporal data visualization, CIWARS enables AR monitoring and demonstrates its potential for informing effective and timely interventions to mitigate the spread and transmission of AR. CIWARS is broadly applicable to longitudinal metagenomic data from any environment and thus could be a valuable tool to support global efforts to combat the evolution and spread of AR, while also guiding agricultural and public health efforts aimed at optimizing antibiotic use when it is needed. The web server is freely available at https://***/. © 2024, The Authors. All rights reserved.

关键词： Gene encoding

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Dimension reduction of dynamical systems on networks with leading and non-leading eigenvectors of adjacency matrices

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Physical Review Research 2022年第2期4卷 023257-023257页

作者： Naoki Masuda Prosenjit Kundu Department of Mathematics State University of New York at Buffalo New York 14260-2900 USA Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260-5030 USA

Dimension reduction techniques for dynamical systems on networks are considered to promote our understanding of the original high-dimensional dynamics. One strategy of dimension reduction is to derive a low-dimensional dynamical system whose behavior approximates the observables of the original dynamical system that are weighted linear summations of the state variables at the different nodes. Recently proposed methods use the leading eigenvector of the adjacency matrix of the network as the mixture weights to obtain such observables. In the present study, we explore performances of this type of one-dimensional reductions of dynamical systems on networks when we use non-leading eigenvectors of the adjacency matrix as the mixture weights. Our theory predicts that non-leading eigenvectors can be more efficient than the leading eigenvector and enables us to select the eigenvector minimizing the error. We numerically verify that the optimal non-leading eigenvector outperforms the leading eigenvector for some dynamical systems and networks. We also argue that, despite our theory, it is practically better to use the leading eigenvector as the mixture weights to avoid misplacing the bifurcation point too distantly and to be resistant against dynamical noise.

关键词： Network resilience

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Generalization is not a universal guarantee: Estimating similarity to training data with an ensemble out-of-distribution metric

arXiv

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arXiv 2025年

作者： Schreyer, W. Max Anderson, Christopher Thompson, Reid F. Computational Biology Program Oregon Health & Science University PortlandOR United States Department of Biomedical Engineering Oregon Health & Science University PortlandOR United States Portland VA Research Foundation PortlandOR United States Department of Radiation Medicine Oregon Health & Science University PortlandOR United States Department of Medical Informatics and Clinical Epidemiology Oregon Health & Science University PortlandOR United States Division of Hospital and Specialty Medicine VA Portland Healthcare System PortlandOR United States

Failure of machine learning models to generalize to new data is a core problem limiting the reliability of AI systems, partly due to the lack of simple and robust methods for comparing new data to the original training dataset. We propose a standardized approach for assessing data similarity in a model-agnostic manner by constructing a supervised autoencoder for generalizability estimation (SAGE). We compare points in a low-dimensional embedded latent space, defining empirical probability measures for k-Nearest Neighbors (kNN) distance, reconstruction of inputs and task-based performance. As proof of concept for classification tasks, we use MNIST and CIFAR-10 to demonstrate how an ensemble output probability score can separate deformed images from a mixture of typical test examples, and how this SAGE score is robust to transformations of increasing severity. As further proof of concept, we extend this approach to a regression task using non-imaging data (UCI Abalone). In all cases, we show that out-of-the-box model performance increases after SAGE score filtering, even when applied to data from the model’s own training and test datasets. Our out-of-distribution scoring method can be introduced during several steps of model construction and assessment, leading to future improvements in responsible deep learning implementation. Copyright © 2025, The Authors. All rights reserved.

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Fluorescent imaging for in situ measurement of drug target engagement and cell signaling pathways

Fluorescent imaging for in situ measurement of drug target e...

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Microscopy Histopathology and Analytics, Microscopy 2020

作者： McMahon, Nathan Solanki, Allison Jones, Jocelyn Kwon, Sunjong Chang, Young-Hwan Chin, Koei Nederlof, Michel Gray, Joe Gibbs, Summer L. Department of Biomedical Engineering Computational Biology Program Oregon Health and Science University PortlandOR97201 United States Knight Cancer Institute Computational Biology Program Oregon Health and Science University PortlandOR97201 United States Center for Spatial Systems Biomedicine Computational Biology Program Oregon Health and Science University PortlandOR97201 United States Quantitative Imaging Systems PittsburghPA15238 United States

Successful targeted cancer treatment continues to elude modern medicine and its many therapeutic strategies. Herein, we propose a fluorescent imaging technique to measure drug localization and subsequent cell signalin... 详细信息

ISBN: (纸本)9781943580743

关键词： Cell signaling

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