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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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Bayesian multinomial logistic normal models through marginally latent matrix-T processes

The Journal of Machine Learning Research

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The Journal of Machine Learning Research 2022年第1期23卷 255-296页

作者： Justin D. Silverman Kimberly Roche Zachary C. Holmes Lawrence A. David Sayan Mukherjee College of Information Science and Technology Department of Statistics and Institute for Computational and Data Science Penn State University University Park PA Program in Computational Biology and Bioinformatics Duke University Durham NC Department of Molecular Genetics and Microbiology Duke University Durham NC Department of Molecular Genetics and Microbiology and Center for Genomic and Computational Biology Duke University Durham NC Departments of Statistical Science Mathematics Computer Science Biostatistics & Bioinformatics Duke University Durham NC

Bayesian multinomial logistic-normal (MLN) models are popular for the analysis of sequence count data (e.g., microbiome or gene expression data) due to their ability to model multivariate count data with complex covariance structure. However, existing implementations of MLN models are limited to small datasets due to the non-conjugacy of the multinomial and logistic-normal distributions. Motivated by the need to develop efficient inference for Bayesian MLN models, we develop two key ideas. First, we develop the class of Marginally Latent Matrix-T Process (Marginally LTP) models. We demonstrate that many popular MLN models, including those with latent linear, non-linear, and dynamic linear structure are special cases of this class. Second, we develop an efficient inference scheme for Marginally LTP models with specific accelerations for the MLN subclass. Through application to MLN models, we demonstrate that our inference scheme are both highly accurate and often 4-5 orders of magnitude faster than MCMC.

关键词： Bayesian statistics multivariate analysis count data microbiome gene expression

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Diversity and Evolution of RNA Recognition Motifs: A Case Study on the Utility of RdRp in the phylum Duplornaviricota

Diversity and Evolution of RNA Recognition Motifs: A Case St...

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IEEE International Conference on bioinformatics and Biomedicine (BIBM)

作者： Mikyung Je Myeongji Cho Hyeon S. Son Interdisciplinary Graduate Program in Bioinformatics College of Natural Science Seoul National University Seoul Republic of Korea Lab. of Computational Biology & Bioinformatics Graduate School of Public Health Seoul National University Seoul Republic of Korea Institute of Health and Environment Seoul National University Seoul Republic of Korea

Viruses possess specific conserved regions known as RNA recognition motifs, which are shared within taxonomic groups. Applying these to the Baltimore virus classification system, there are genes/proteins that serve as biomarkers for each of the seven groups. Mutations in conserved sequence regions can have a significant impact on the function of a virus, especially if these conserved regions are part of a major protein. In this study, we analyzed the RdRp gene, known to be a representative RRM of RNA viruses, from viruses of five families (Alternaviridae, Chrysoviridae, Totiviridae, Sedoreoviridae, and Spinareoviridae) within the phylum Duplornaviricota. Data were retrieved from the NCBI non-redundant (nr) database (https://***/protein) applying a cut-off of 300 amino acids in length. RdRp protein sequences were aligned using PROMALS3D, and PhyML (v3.0) was used for phylogenetic analysis. In the next step, we utilized the officially provided ICTV taxonomy and bioinformatics tools to assign the phylogenetic position of RdRp. Although this analysis focused solely on RdRp, it can be concluded that using this gene as a marker may be sufficient for taxonomic assignment. Subsequent analyses will target DNA viruses and RT viruses to perform a more comprehensive assessment. This extensive analysis aims to validate the usefulness of marker genes in the overall viral taxonomy.

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Graph Fourier MMD for Signals on Graphs

Graph Fourier MMD for Signals on Graphs

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2023 International Conference on Sampling Theory and Applications, SampTA 2023

作者： Leone, Samuel Venkat, Aarthi Huguet, Guillaume Tong, Alexander Wolf, Guy Krishnaswamy, Smita Applied Math Program New HavenCT United States Yale University Computational Biology & Bioinformatics Program New HavenCT United States Université de Montréal Mila - Quebec Ai Institute Dept. of Math. & Stat Montreal Canada Université de Montréal Mila-Quebec Ai Institute Dept. of Comp. Sci. & Oper. Res. Montreal Canada Yale University Department of Computer Science Department of Genetics New HavenCT United States

ISBN: (纸本)9798350328851

While numerous methods have been proposed for computing distances between probability distributions in Euclidean space, relatively little attention has been given to computing such distances for distributions on graphs. However, there has been a marked increase in data that either lies on graph (such as protein interaction networks) or can be modeled as a graph (single cell data), particularly in the biomedical sciences. Thus, it becomes important to find ways to compare signals defined on such graphs. Here, we propose Graph Fourier MMD (GFMMD), a novel distance between distributions and signals on graphs. GFMMD is defined via an optimal witness function that is both smooth on the graph and maximizes the difference in expectation between the pair of distributions on the graph. We find an analytical solution to this optimization problem as well as an embedding of distributions that results from this method. We also prove several properties of this method including scale invariance and applicability to disconnected graphs. We showcase it on graph benchmark datasets as well on single cell RNA-sequencing data analysis. In the latter, we use the GFMMD-based gene embeddings to find meaningful gene clusters. We also propose a novel type of score for gene selection called gene localization score which helps select genes for cellular state space characterization. © 2023 IEEE.

关键词： Genes

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Transductive and inductive outlier detection with robust autoencoders 24

Transductive and inductive outlier detection with robust aut...

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Proceedings of the Fortieth Conference on Uncertainty in Artificial Intelligence

作者： Ofir Lindenbaum Yariv Aizenbud Yuval Kluger Faculty of Engineering Bar-Ilan University Ramat Gan Israel School of Mathematical Sciences Tel Aviv University Tel Aviv Israel Program in Applied Mathematics Yale University New Haven CT and Department of Pathology Yale University School of Medicine New Haven CT and Computational Biology & Bioinformatics Program Yale University New Haven CT

Accurate detection of outliers is crucial for the success of numerous data analysis tasks. In this context, we propose the Probabilistic Robust AutoEncoder (PRAE) that can simultaneously remove outliers during training (transductive) and learn a mapping that can be used to detect outliers in new data (inductive). We first present the Robust AutoEncoder (RAE) objective that excludes outliers while including a subset of samples (inliers) that can be effectively reconstructed using an AutoEncoder (AE). RAE minimizes the autoencoder's reconstruction error while incorporating as many samples as possible. This could be formulated via regularization by subtracting an ℓ0 norm, counting the number of selected samples from the reconstruction term. As this leads to an intractable combinatorial problem, we propose two probabilistic relaxations of RAE, which are differentiable and alleviate the need for a combinatorial search. We prove that the solution to the PRAE problem is equivalent to the solution of RAE. We then use synthetic data to demonstrate that PRAE can accurately remove outliers in various contamination levels. Finally, we show that using PRAE for outlier detection leads to state-of-the-art results for inductive and transductive outlier detection.

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Context-dependent gene regulatory network reveals regulation dynamics and cell trajectories using unspliced transcripts

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Briefings in bioinformatics 2023年第2期24卷 bbac633-bbac633页

作者： Tu, Yueh-Hua Juan, Hsueh-Fen Huang, Hsuan-Cheng The Bioinformatics Program Taiwan International Graduate Program Academia Sinica Taiwan Department of Life Science Center for Computational and Systems Biology National Taiwan University Taiwan Institute of Biomedical Informatics National Yang Ming Chiao Tung University Taiwan

Gene regulatory networks govern complex gene expression programs in various biological phenomena, including embryonic development, cell fate decisions and oncogenesis. Single-cell techniques are increasingly being used to study gene expression, providing higher resolution than traditional approaches. However, inferring a comprehensive gene regulatory network across different cell types remains a challenge. Here, we propose to construct context-dependent gene regulatory networks (CDGRNs) from single-cell RNA sequencing data utilizing both spliced and unspliced transcript expression levels. A gene regulatory network is decomposed into subnetworks corresponding to different transcriptomic contexts. Each subnetwork comprises the consensus active regulation pairs of transcription factors and their target genes shared by a group of cells, inferred by a Gaussian mixture model. We find that the union of gene regulation pairs in all contexts is sufficient to reconstruct differentiation trajectories. Functions specific to the cell cycle, cell differentiation or tissue-specific functions are enriched throughout the developmental process in each context. Surprisingly, we also observe that the network entropy of CDGRNs decreases along differentiation trajectories, indicating directionality in differentiation. Overall, CDGRN allows us to establish the connection between gene regulation at the molecular level and cell differentiation at the macroscopic level. © The Author(s) 2023.

关键词： Gaussian mixture model gene regulatory network single-cell RNA sequencing trajectory analysis

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PepTune: De Novo Generation of Therapeutic Peptides with Multi-Objective-Guided Discrete Diffusion

arXiv

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arXiv 2024年

作者： Tang, Sophia Zhang, Yinuo 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 Department of Computer Science Duke University United States Department of Biostatistics and Bioinformatics Duke University United States

Peptide therapeutics, a major class of medicines, have achieved remarkable success across diseases such as diabetes and cancer, with landmark examples such as GLP-1 receptor agonists revolutionizing the treatment of type-2 diabetes and obesity. Despite their success, designing peptides that satisfy multiple conflicting objectives, such as target binding affinity, solubility, and membrane permeability, remains a major challenge. Classical drug development and target structure-based design are ineffective for such tasks, as they fail to optimize global functional properties critical for therapeutic efficacy. Existing generative frameworks are largely limited to continuous spaces, unconditioned outputs, or single-objective guidance, making them unsuitable for discrete sequence optimization across multiple properties. To address this, we present PepTune, a multi-objective discrete diffusion model for the simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with bond-dependent masking schedules and penalty-based objectives. To guide the diffusion process, we propose a Monte Carlo Tree Search (MCTS)-based strategy that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTS integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity. Using PepTune, we generate diverse, chemically modified peptides optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling for various disease-relevant targets. In total, our results demonstrate that MCTS-guided masked discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces. © 2024, CC BY-NC-ND.

关键词： Trees (mathematics)

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Domain Adaptation via Rebalanced Sub-domain Alignment

arXiv

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arXiv 2023年

作者： Liu, Yiling Dong, Juncheng Jiang, Ziyang Aloui, Ahmed Li, Keyu Klein, Hunter Tarokh, Vahid Carlson, David Program in Computational Biology and Bioinformatics Duke University School of Medicine DurhamNC United States Department of Electrical and Computer Engineering Duke University DurhamNC United States Department of Civil and Environmental Engineering Duke University DurhamNC United States Department of Biostatistics and Bioinformatics Duke University DurhamNC United States

Unsupervised domain adaptation (UDA) is a technique used to transfer knowledge from a labeled source domain to a different but related unlabeled target domain. While many UDA methods have shown success in the past, they often assume that the source and target domains must have identical class label distributions, which can limit their effectiveness in real-world scenarios. To address this limitation, we propose a novel generalization bound that reweights source classification error by aligning source and target sub-domains. We prove that our proposed generalization bound is at least as strong as existing bounds under realistic assumptions, and we empirically show that it is much stronger on real-world data. We then propose an algorithm to minimize this novel generalization bound. We demonstrate by numerical experiments that this approach improves performance in shifted class distribution scenarios compared to state-of-the-art methods. © 2023, CC BY.

关键词： Numerical methods

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Connecting polymer collapse and the onset of jamming

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Physical Review E 2024年第3期109卷 034406-034406页

作者： Alex T. Grigas Aliza Fisher Mark D. Shattuck Corey S. O'Hern Graduate Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520 USA Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA

Previous studies have shown that the interiors of proteins are densely packed, reaching packing fractions that are as large as those found for static packings of individual amino-acid-shaped particles. How can the interiors of proteins take on such high packing fractions given that amino acids are connected by peptide bonds and many amino acids are hydrophobic with attractive interactions? We investigate this question by comparing the structural and mechanical properties of collapsed attractive disk-shaped bead-spring polymers to those of three reference systems: static packings of repulsive disks, of attractive disks, and of repulsive disk-shaped bead-spring polymers. We show that the attractive systems quenched to temperatures below the glass transition T≪Tg and static packings of both repulsive disks and bead-spring polymers possess similar interior packing fractions. Previous studies have shown that static packings of repulsive disks are isostatic at jamming onset, i.e., the number of interparticle contacts Nc matches the number of degrees of freedom, which strongly influences their mechanical properties. We find that repulsive polymer packings are hypostatic at jamming onset (i.e., with fewer contacts than degrees of freedom) but are effectively isostatic when including stabilizing quartic modes, which give rise to quartic scaling of the potential energy with displacements along these modes. While attractive disk and polymer packings are often considered hyperstatic with excess contacts over the isostatic number, we identify a definition for interparticle contacts for which they can also be considered as effectively isostatic. As a result, we show that the mechanical properties (e.g., scaling of the potential energy with excess contact number and low-frequency contribution to the density of vibrational modes) of weakly attractive disk and polymer packings are similar to those of isostatic repulsive disk and polymer packings. Our results demonstrate that static

关键词： Jamming Polymer folding Protein folding Single polymer chains

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Exploring transposable element-based markers to identify allelic variations underlying agronomic traits in rice

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Plant Communications 2022年第3期3卷 59-71页

作者： Haidong Yan David C.Haak Song Li Linkai Huang Aureliano Bombarely School of Plant and Environmental Sciences Virginia TechBlacksburgVA 24061USA Graduate Program in Genetics Bioinformatics and Computational Biology(GBCB)Virginia TechBlacksburgVA 24061USA Department of Grassland Science Animal Science and Technology CollegeSichuan Agricultural UniversityChengdu 611130China Department of Bioscience Universita degli Studi di Milano(UNIMI)20133 MilanoItaly Instituto de Biologıa Molecular y Celular de Plantas(IBMCP) UPV-CSIC46022 ValenciaSpain

Transposable elements(TEs)are a major force in the production of new alleles during domestication;nevertheless,their use in association studies has been limited because of their *** have developed a TE genotyping pipeline(TEmarker)and applied it to whole-genome genome-wide association study(GWAS)data from 176 Oryza sativa *** accessions to identify genetic elements associated with specific agronomic *** markers recovered a large proportion(69%)of single-nucleotide polymorphism(SNP)-based GWAS peaks,and these TE peaks retained ca.25%of the *** use of TEs in GWASs may reduce false positives associated with linkage disequilibrium(LD)among SNP markers.A genome scan revealed positive selection on TEs associated with agronomic *** found several cases of insertion and deletion variants that potentially resulted from the direct action of TEs,including an allele of LOC_Os11g08410 associated with plant height and panicle length ***,these findings reveal the utility of TE markers for connecting genotype to phenotype and suggest a potential role for TEs in influencing phenotypic variations in rice that impact agronomic traits.

关键词： transposable element marker agronomic trait rice GWAS

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