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Catalysis-Induced Highly-Stable Interface on Porous Silicon for High-Rate Lithium-Ion Batteries

Nano-Micro Letters 2025年第8期17卷 548-563页

作者： Zhuobin Han Phornphimon Maitarad Nuttapon Yodsin Baogang Zhao Haoyu Ma Kexin Liu Yongfeng Hu Siriporn Jungsuttiwong Yumei Wang Li Lu Liyi Shi Shuai Yuan Yongyao Xia Yingying Lv Research Centre of Nanoscience and Nanotechnology Shanghai UniversityShanghai 200444People’s Republic of China Department of Chemistry Faculty of ScienceSilpakorn UniversityNakhon Pathom 73000Thailand Sinopec Shanghai Research Institute of Petrochemical Technology Co. Ltd.Shanghai 201208People’s Republic of China Department of Chemistry and Center of Excellence for Innovation in Chemistry Faculty of Science Ubon Ratchathani UniversityUbon Ratchathani 34190Thailand National University of Singapore(Chongqing)Research Institute Chongqing 401123People’s Republic of China Department of Chemistry Fudan UniversityShanghai 200433People’s Republic of China Emerging Industries Institute Shanghai University Jiaxing 314006ZhejiangPeople’s Republic of China Program in Bioinformatics and Computational Biology Graduate SchoolChulalongkorn UniversityBangkok 10330Thailand

Silicon stands as a key anode material in lithium-ion battery ascribing to its high energy ***,the poor rate performance and limited cycling life remain unresolved through conventional approaches that involve carbon composites or nanostructures,primarily due to the un-controllable effects arising from the substantial formation of a solid electrolyte interphase(SEI)during the ***,an ultra-thin and homogeneous Ti doping alumina oxide catalytic interface is meticulously applied on the porous Si through a synergistic etching and hydrolysis *** defect-rich oxide interface promotes a selective adsorption of fluoroethylene carbonate,leading to a catalytic reaction that can be aptly described as“molecular concentration-in situ conversion”.The resultant inorganic-rich SEI layer is electrochemical stable and favors ion-transport,particularly at high-rate cycling and high *** robustly shielded porous Si,with a large surface area,achieves a high initial Coulombic efficiency of 84.7%and delivers exceptional high-rate performance at 25 A g^(−1)(692 mAh g^(−1))and a high Coulombic efficiency of 99.7%over 1000 *** robust SEI constructed through a precious catalytic layer promises significant advantages for the fast development of silicon-based anode in fast-charging batteries.

关键词： Catalytic interface Mesoporous Inorganic-rich SEI Silicon anode Lithium-ion batteries

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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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Quantum variational autoencoder utilizing regularized mixed-state latent representations

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Physical Review A 2025年第4期111卷 042416-042416页

作者： Gaoyuan Wang Jonathan Warrell Prashant S. Emani Mark Gerstein Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA Department of Molecular Biophysics and Biochemistry Yale University New Haven Connecticut 06520 USA NEC Laboratories America Princeton New Jersey 08540 USA Department of Computer Science Yale University New Haven Connecticut 06520 USA Department of Statistics & Data Science Yale University New Haven Connecticut 06520 USA Department of Biomedical Informatics & Data Science Yale University New Haven Connecticut 06520 USA

A major challenge in near-term quantum computing is its application to large real-world datasets due to scarce quantum hardware resources. One approach to enabling tractable quantum models for such datasets involves finding low-dimensional representations that preserve essential information for downstream analysis. In classical machine learning, variational autoencoders (VAEs) facilitate efficient data compression, representation learning for subsequent tasks, and novel data generation. However, no quantum model has been proposed that exactly captures all of these features for direct application to quantum data on quantum computers. Some existing quantum models for data compression lack regularization of latent representations, thus preventing direct use for generation and control of generalization. Others are hybrid models with only some internal quantum components, impeding direct training on quantum data. To address this, we present a fully quantum framework, ζ-QVAE, which encompasses all the capabilities of classical VAEs and can be directly applied to map both classical and quantum data to a lower-dimensional space, while effectively reconstructing much of the original state from it. Our model utilizes regularized mixed states to attain optimal latent representations. It accommodates various divergences for reconstruction and regularization. Furthermore, by accommodating mixed states at every stage, it can utilize the full data density matrix and allow for a training objective defined on probabilistic mixtures of input data. Doing so, in turn, makes efficient optimization possible and has potential implications for private and federated learning. In addition to exploring the theoretical properties of ζ-QVAE, we demonstrate its performance on representative genomics and synthetic data. Our results indicate that ζ-QVAE consistently learns representations that better utilize the capacity of the latent space and exhibits similar or better performance compared with

关键词： Quantum computers

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Building a unified model for drug synergy analysis powered by large language models

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Nature Communications 2025年第1期16卷 1-17页

作者： Liu, Tianyu Chu, Tinyi Luo, Xiao Zhao, Hongyu Interdepartmental Program in Computational Biology & Bioinformatics Yale University New Haven CT United States Department of Biostatistics Yale University New Haven CT United States Department of Computer Science University of California Los Angeles Los Angeles CA United States

Drug synergy prediction is a challenging and important task in the treatment of complex diseases including cancer. In this manuscript, we present a unified Model, known as BAITSAO, for tasks related to drug synergy prediction with a unified pipeline to handle different datasets. We construct the training datasets for BAITSAO based on the context-enriched embeddings from Large Language Models for the initial representation of drugs and cell lines. After demonstrating the relevance of these embeddings, we pre-train BAITSAO with a large-scale drug synergy database under a multi-task learning framework with rigorous selections of tasks. We demonstrate the superiority of the model architecture and the pre-trained strategies of BAITSAO over other methods through comprehensive benchmark analysis. Moreover, we investigate the sensitivity of BAITSAO and illustrate its promising functions including drug discoveries, drug combinations-gene interaction, and multi-drug synergy predictions. © The Author(s) 2025.

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Gumbel-Softmax Flow Matching with Straight-Through Guidance for Controllable Biological Sequence Generation

arXiv

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arXiv 2025年

作者： Tang, Sophia Zhang, Yinuo Tong, Alexander Chatterjee, Pranam Department of Biomedical Engineering Duke University United States Management and Technology Program University of Pennsylvania United States Center of Computational Biology Duke-NUS Medical School Singapore Mila Quebec AI Institute Canada Université de Montréal Canada Department of Computer Science Duke University United States Department of Biostatistics and Bioinformatics Duke University United States

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score Matching, a generative framework on the simplex based on a novel Gumbel-Softmax interpolant with a time-dependent temperature. Using this interpolant, we introduce Gumbel-Softmax Flow Matching by deriving a parameterized velocity field that transports from smooth categorical distributions to distributions concentrated at a single vertex of the simplex. We alternatively present Gumbel-Softmax Score Matching which learns to regress the gradient of the probability density. Our framework enables high-quality, diverse generation and scales efficiently to higher-dimensional simplices. To enable training-free guidance, we propose Straight-Through Guided Flows (STGFlow), a classifier-based guidance method that leverages straight-through estimators to steer the unconditional velocity field toward optimal vertices of the simplex. STGFlow enables efficient inference-time guidance using classifiers pre-trained on clean sequences, and can be used with any discrete flow method. Together, these components form a robust framework for controllable de novo sequence generation. We demonstrate state-of-the-art performance in conditional DNA promoter design, sequence-only protein generation, and target-binding peptide design for rare disease treatment. © 2025, CC BY-NC-ND.

关键词： Velocity distribution

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ChromActivity: integrative epigenomic and functional characterization assay based annotation of regulatory activity across diverse human cell types

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Genome biology 2025年第1期26卷 1-30页

作者： Dincer, Tevfik Umut Ernst, Jason Bioinformatics Interdepartmental Program University of California Los Angeles Los Angeles 90095 CA United States Department of Biological Chemistry University of California Los Angeles Los Angeles 90095 CA United States Eli and Edythe Broad Center of Regenerative Medicine and Stem Cell Research at University of California Los Angeles Los Angeles 90095 CA United States Computer Science Department University of California Los Angeles Los Angeles 90095 CA United States Jonsson Comprehensive Cancer Center University of California Los Angeles Los Angeles 90095 CA United States Molecular Biology Institute University of California Los Angeles Los Angeles 90095 CA United States Department of Computational Medicine University of California Los Angeles Los Angeles 90095 CA United States

We introduce ChromActivity, a computational framework for predicting and annotating regulatory activity across the genome through integration of multiple epigenomic maps and various functional characterization datasets. ChromActivity generates genomewide predictions of regulatory activity associated with each functional characterization dataset across many cell types based on available epigenomic data. It then for each cell type produces ChromScoreHMM genome annotations based on the combinatorial and spatial patterns within these predictions and ChromScore tracks of overall predicted regulatory activity. ChromActivity provides a resource for analyzing and interpreting the human regulatory genome across diverse cell types. © The Author(s) 2025.

关键词： CRISPR screens Epigenome Gene regulation Genome annotation Hidden Markov model Machine learning Massively parallel reporter assays

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

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Journal of Molecular biology 2025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 Blacksburg 24060 VA United States Fralin Life Science Institute Virginia Tech Blacksburg 24060 VA United States Department of Civil and Environmental Engineering Virginia Tech Blacksburg 24060 VA United States The Interdisciplinary PhD Program in Genetics Bioinformatics and Computational Biology Virginia Tech Blacksburg 24060 VA United States

The rise of antibiotic resistance (AR) poses a substantial threat 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 analysis of 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 profiling of ARGs and taxonomic profiling of pathogen-associated bacterial taxonomic groups, identifies potential associations of ARGs with mobile genetic elements (MGEs) and pathogen-containing taxa, and assesses resistome risk based on the co-occurrence of ARGs, MGEs, and pathogen-like sequences. Additionally, it detects 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 can serve as a tool to inform effective and timely interventions to mitigate the spread and transmission of AR. Here, CIWARS is demonstrated using longitudinal metagenomic data from a wastewater treatment plant (WWTP) influent and effluent, but it can be extended to any environment. CIWARS provides 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. The web server is freely available at https://***/. © 2025 Elsevier Ltd

关键词： anomaly detection antibiotic resistance (AR) AR indicator profiling longitudinal metagenomics wastewater-based surveillance

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Insights into the binding interactions of Macitentan to bovine serum Albumin: A Spectroscopic, electrochemical and computational study

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Journal of Molecular Liquids 2025年 429卷

作者： Sadak, Selenay Dindar, Çiğdem Kanbeş Kabir, Md.Zahirul Rehman, Fazal Mohamad, Saharuddin B. Yildirim, Sercan Uslu, Bengi Ankara University Faculty of Pharmacy Department of Analytical Chemistry Ankara06560 Turkey Ankara University The Graduate School of Health Sciences Ankara06110 Turkey Biochemistry Program Institute of Biological Sciences Faculty of Science University Malaya Kuala Lumpur Malaysia Faculty of Science Bioinformatics Programme Institute of Biological Sciences Malaysia Centre of Research for Computational Sciences and Informatics for Biology Bioindustry Environment Agriculture and Healthcare University of Malaya Kuala Lumpur Malaysia Karadeniz Technical University Faculty of Pharmacy Department of Analytical Chemistry Trabzon Turkey

Macitentan (MACI) is an endothelial receptor antagonist used to treat pulmonary arterial hypertension (PAH). The pharmacokinetics and therapeutic efficacy of MACI are significantly influenced by its interaction with plasma proteins, especially bovine serum albumin (BSA). In this study, spectroscopic (fluorescence and UV–visible absorption spectroscopy), electrochemical, and computational techniques were applied to explore the binding properties and interaction mechanisms between MACI and BSA. The results indicated that the MACI quenched BSA fluorescence through a static mechanism. The interaction possessed a moderate binding affinity with Ka values ranging from 1.27 × 104 to 7.25 × 104 M−1 at different temperatures. Hydrophobic forces and hydrogen bonds were identified as critical factors in stabilizing the complex based on thermodynamic parameters. The local environment of tryptophan residues in BSA was found to be altered following the addition of MACI, as revealed by synchronous and three-dimensional fluorescence spectra. The spectroscopic studies were supported by electrochemical analyses, which indicated the formation of an electro-inactive complex between MACI and BSA. From the molecular docking experiments, the most likely binding site for MACI was found to be site I of BSA. Several hydrogen bonds and hydrophobic contacts were observed during the interaction of MACI with site I of BSA. These findings provided detailed insight to understand the binding properties of MACI to BSA, which may be beneficial for medical and pharmaceutical applications in the future. © 2025 Elsevier B.V.

关键词： Hydrogen bonds

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Biomedical data and AI

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science China Life sciences 2025年第5期68卷 1536-1540页

作者： Hao Xu Shibo Zhou Zefeng Zhu Vincenzo Vitelli Liangyi Chen Ziwei Dai Ning Yang Luhua Lai Shengyong Yang Sergey Ovchinnikov Zhuoran Qiao Sirui Liu Chen Song Jianfeng Pei Han Wen Jianfeng Feng Yaoyao Zhang Zhengwei Xie Yang-Yu Liu Zhiyuan Li Fulai Jin Hao Li Mohammad Lotfollahi Xuegong Zhang Ge Yang Shihua Zhang Ge Gao Pulin Li Qi Liu Jing-Dong Jackie Han Peking-Tsinghua Center for Life Sciences (CLS) Academy for Advanced Interdisciplinary StudiesPeking University Center for Quantitative Biology (CQB) Academy for Advanced Interdisciplinary StudiesPeking University Peking University-Tsinghua University-National Institute of Biological Sciences Joint Graduate Program Academy for Advanced Interdisciplinary StudiesPeking University Department of Physics University of Chicago School of Life Sciences Southern University of Science and Technology Peking University Chengdu Academy for Advanced Interdisciplinary Biotechnologies College of Chemistry and Molecular Engineering Peking University Department of Biotherapy Cancer Center and State Key Laboratory of BiotherapyWest China HospitalSichuan University Department of Biology Massachusetts Institute of Technology Lambic Therapeutics Inc. Changping Laboratory Al for Science Institute Key Laboratory of Computational Neuroscience and Brain-Inspired Intelligence Fudan University Department of Obstetrics and Gynecology West China Second University HospitalSichuan University Peking University International Cancer Institute and Peking University-Yunnan Baiyao International Medical Institute and State Key Laboratory of Natural and Biomimetic Drugs Department of Molecular and Cellular PharmacologySchool of Pharmaceutical SciencesPeking University Health Science CenterPeking University Channing Division of Network Medicine Department of MedicineBrigham and Women's Hospital and Harvard Medical School Center for Artificial Intelligence and Modeling the Carl R.Woese Institute for Genomic BiologyUniversity of Illinois Urbana-Champaign Department of Genetics and Genome Sciences School of Medicine and Department of Computer and Data Sciences and Department of Population and Quantitative Health SciencesCase Western Reserve University Department of Biochemistry and Biophysics University of California Sanger Institute Department of Automation Tsinghua University State Key Laboratory of Multimodal Artificial Intelligence Systems I

The development of artificial intelligence(AI) and the mining of biomedical data complement each other. From the direct use of computer vision results to analyze medical images for disease screening, to now integrating biological knowledge into models and even accelerating the development of new AI based on biological discoveries, the boundaries of both are constantly expanding, and their connections are becoming closer.

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