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Period ending 2026-09-21

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Period ending 2026-09-14

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Period ending 2026-09-07

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  1. An open benchmark for machine learning-based polymer property prediction

    Sep 22, 2026Robert W. Learsch, Nicholas Liesen, Daniel S. Levine +2PolymerMolecular Property Prediction

  2. Topology-Stratified Materials Discovery with A Flow-Based Generative Model

    Sep 22, 2026Jingyi Zhou, Oyshee Chowdhury, Noah Oyeniran +1Crystal StructureMolecular Generation

  3. Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence

    Sep 22, 2026Lai Wei, Rongzhi Dong, Ying Feng +2Molecular Generation

  4. MT-ProtBERT: Multi-task Learning ProtBERT for Intrinsically Disordered Proteins Classification with Scarce Data

    Sep 21, 2026Jian Sun, Kingshuk Ghosh, Lilianna Houston +1Protein Data BankSequence Modeling

  5. Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning

    Sep 17, 2026Maximilian Negedly, Sebastian Falkner, Alessandro Coretti +1Markovian SamplingBoltzmann Distributions

  6. Pretrained Medical Representations for the Practical Screening of Drug Repositioning Candidates

    Sep 17, 2026Yuhei Fujioka, Daitaro Misawa, Shingo FukumaClinical PredictionHypothesis Generation

  7. TorchCraft: Unified binder design by inverting an all-atom structure predictor

    Sep 17, 2026TorchCraft Team, Yu Liu, Zhouhanyu Shen +8Cyclic PeptidesFolding

  8. Evidence-Grounded Agentic Formulation Development in an Autonomous Laboratory

    Sep 16, 2026Michael M. Craig, Riley J. Hickman, Yingshan Ma +3Drug-Drug InteractionsMars

  9. Procedural Pretraining for Molecular Property Prediction

    Sep 15, 2026Moritz Friedemann, Zachary Shinnick, Philip Torr +1Molecular Property PredictionModel Pretraining

  10. METALICA: METAdynamics and repLICA exchange for enhanced diffusion sampling

    Sep 15, 2026Alireza Omidi, Jiajun He, Jörg Gsponer +1Markov Chain Monte CarloDiffusion Sampling

  11. Machine learning kinetics from molecular dynamics data

    Sep 15, 2026Jonathan Weare, Aaron R. DinnerMolecular DynamicsReaction

  12. Decoding Extrahepatic Targeting of Lipid Nanoparticles with Interpretable Machine Learning

    Sep 15, 2026Asal Mehradfar, Mohammad Shahab Sepehri, Owen Antholine +4Drug-Drug InteractionsMolecular Property Prediction

  13. Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction

    Sep 15, 2026Kishalay DasData-Driven Materials DiscoveryMolecular Property Prediction

  14. Thin-shell stability of Gaussian cooling: logconcave sampling with sesteric complexity from a cold start

    Sep 14, 2026Yunbum Kook, Santosh S. VempalaNon-Log-ConcaveOptimal Sample Complexity

  15. Multi-View Molecular Representation Learning with Hierarchical Graphs and Contextualized Fingerprints

    Sep 14, 2026Gwang-Hyeon Yun, Jong-Hoon Park, Bing Hu +3Molecular Property PredictionGraph Representation Learning

  16. OpenAI4S: Code as Action, Science as Sessions

    Sep 14, 2026Gongbo Zhang, Hao Li, Yu Wang +15Scientific WorkflowsAutoresearch

  17. Ensemble-Conditioned Molecular Design

    Sep 14, 2026Ross Irwin, Alessandro Tibo, Jon Paul Janet +1Molecular GenerationConformational Ensembles

  18. GSF-χ\text{GSF-}\chi: Global Stereochemical Fields for Chiral Graph Transformers

    Sep 14, 2026Jiaqing Xie, Yuxin Wang, Xipeng QiuVast Chemical Space

  19. Receiver-Surface Hit Patterns via Legendre Approximation for Molecular Signal Detection

    Sep 14, 2026Yasin Bastug, Erencem Ozbey, H. Birkan YilmazMolecular Structure ElucidationExpectation-Maximization

  20. Predicting Collision Cross Sections with GRACE: Geometric Residual Adduct Conditioning via Early-fusion

    Sep 14, 2026Parthasarathy Suryanarayanan, Susanta Das, Shreyans Sethi +3Molecular Property PredictionVast Chemical Space

  21. Adaptive Chemotherapy Control under Tumor Heterogeneity via Reinforcement Learning

    Sep 14, 2026Bereket Sitotaw Kidane, Md Samiul Haque Motayed, Shuo WangDeep Q-NetworksRadiotherapy

  22. Split Conformal Prediction with Label-Shift-Adjusted Bayesian Scores

    Sep 14, 2026Hyeonsu Lee, Juyeon Kim, Erkhembayar Jadamba +2Nonconformity ScoresConformal Prediction

  23. Robust small-molecule identification from incomplete, degraded, and inconsistent spectra using multimodal mixed-condition training

    Sep 13, 2026Bowen Gao, Lei Zhu, Yiying Wang +1Tandem Mass SpectraMolecular Structure Elucidation

  24. Biology-in-the-loop: Amortized Adaptive Hit Discovery in CRISPR Screens

    Sep 12, 2026Carl Edwards, Edward De Brouwer, Xiner Li +5Drug Discovery

  25. Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

    Sep 12, 2026Dong Li, Sixuan Mi, Zihao Ye +10ReactionComputational Chemistry

  26. Dynamic language model representations for multi-objective reaction optimisation

    Sep 10, 2026Joshua W. Sin, David Ming Segura, Bojana Ranković +8ReactionHeterogeneous Catalysis

  27. From Document Silos to Process Intelligence: A Multi-Layer Knowledge Graph for CMC Process Development

    Sep 10, 2026Reza Amirmoshiri, Faryad Sahneh, Yasser JangjouKnowledge GraphsStructure-Based Drug Design

  28. Coherent Floquet quantum reservoirs for molecular property prediction

    Sep 10, 2026Luofei Wang, Da Zhang, Congren Wang +5Reservoir ComputingHybrid Quantum Neural Networks

  29. scDEFT: A deep learning framework for drug-effect prediction and counterfactual reasoning

    Sep 9, 2026Murthy DevarakondaSingle-Cell Perturbation PredictionDrug-Drug Interactions

  30. Are You Learning Biological Signal or Shortcuts? Auditing and Mitigating Bias in Protein-Protein Interaction Datasets

    Sep 9, 2026Judith Bernett, Anton Spannagl, Joel Ås +2Protein Data BankShortcuts

  31. A Trust-Network-Based Federated Learning Framework for Multi-Center Aging Clock Prediction

    Sep 9, 2026Chunxu Zhang, Bo Li, Wenliang Wang +7Vascular AgeFederated Learning

  32. A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights

    Sep 9, 2026Xinrui Xu, Xueer Wang, Dan Luo +2Molecular GenerationDrug Design

  33. An Explainable Machine Learning Framework for Predicting Blood-Brain Barrier Permeability Using Molecular Descriptors

    Sep 9, 2026Fatemeh MahmoudiMolecular Property PredictionDrug Discovery

  34. Structural Jailbreaks Generalize but Do Not Compound: A cross-provider and multilingual study of Involuntary In-Context Learning

    Sep 8, 2026Tejasvi C. AddagadaLarge Language Model JailbreaksJailbreaks

  35. Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules

    Sep 8, 2026Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1Molecular GenerationMolecular Structure Elucidation

  36. PocketVE: Stable and Property-Guided Structure-Based Drug Design with Variance-Exploding Diffusion

    Sep 8, 2026Peining Zhang, Jinbo BiStructure-Based Drug DesignMolecular Generation

  37. Heat Field Signatures: From Point Clouds to Smooth Geometry

    Sep 7, 2026Yuanqing Wang, Yapeng Tian, Baris CoskunuzerMultiscaleDistributional Signatures

  38. The Accuracy Paradox: Empirical Diagnostic of Default Decision Thresholds in Multi-Label Enzyme Commission Prediction [With Code]

    Sep 7, 2026Bilal Ahmad, Rajed MehmoodMulti-Label ClassificationDecision Thresholds

  39. Hessian-based molecular conformation augmentation for a scalable and efficient strategy of machine learning interatomic potentials

    Sep 4, 2026Bumju Kwak, Jeonghee JoInteratomic PotentialsConformational Ensembles

  40. Analysis of Prompt Engineering for Drug Toxicity Prediction

    Sep 3, 2026Mia MacGregor, Aakash Welgamage Don, Mark BartlettDrug-Drug InteractionsAutomatic Prompt Optimization

  41. SimpleDesign: A Joint Model for Protein Sequence and Structure Codesign

    Sep 3, 2026Jiarui Lu, Yuyang Wang, Yizhe Zhang +4Protein DesignSequence Modeling

  42. Coupled Tensor-Tensor Completion Method with Applications in Drug Repurposing

    Sep 2, 2026Maryam Bagherian, Albert Hung, Ivo Dinov +1Tensor CompletionDrug Discovery

  43. Advances in Machine Learning for Directed Evolution: A Five-Year Retrospective

    Sep 2, 2026Bruce J. WittmannProtein DesignEvolution

  44. Edge-Girth as a Structural Edge Feature for Graph Neural Networks

    Sep 1, 2026Lilian Marey, Charlotte LaclauGraph Neural NetworksGraph Theory

  45. Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening

    Sep 1, 2026Zhilong Song, Lixue ChengCrystallographic Plane IndicesVast Chemical Space

  46. Text-guided flow matching enables sample-efficient crystal structure generation

    Sep 1, 2026Wentao LiCrystal StructureCrystal

  47. Probabilistic Model Checking of Autoregressive Neural Sequence Models

    Sep 1, 2026Helge Spieker, Dennis Gross, Arnaud GotliebProbabilistic Model CheckingAutoregressive Model

  48. FLaG: Frequency-Domain Latent-attention Gated Pooling for Token Aggregation

    Sep 1, 2026Kewei Li, Rongying Zhang, Xueli Wang +6FourierToken-Level Uncertainty

  49. Accelerating Chemical Kinetics for Exoplanet Atmospheres using Neural Networks

    Aug 31, 2026Isaac Malsky, Xi Zhang, Tiffany Kataria +5Exoplanet AtmospheresAtmospheric Dynamics

  50. Elite-Weighted Supervised Fine-tuning for Goal-Directed Molecular Optimization

    Aug 31, 2026Shiyun Wa, Yifei Wang, Anna G. Green +2Molecular OptimizationSupervised Fine-Tuning

  51. Language-Informed Flow Matching for Trend-Guided Structure-Based 3D Molecular Generation

    Aug 31, 2026Tianyu Gao, Zhikai Su, Jiashu Li +5Molecular GenerationDrug Design

  52. One Policy Is Enough: Single-Agent Reinforcement Learning Outperforms Tree Search for Chemistry Tool Learning

    Aug 31, 2026Armin Dariani, Sifan Wu, Bang Liu +1Multi-Turn Tool-Use AgentMonte Carlo Tree Search

  53. Deploying DeepSeek 175B Locally on a Single Consumer-Grade RTX 4060 Laptop with 32GB RAM for 200k-Scale Protein-Ligand Virtual Screening

    Aug 31, 2026Rui Xiao, Yili XuStructure-Based Drug DesignDeepseek

  54. CoMPASS: Collaborative Molecular Property Prediction via Adaptive Small-Large Model Synergy

    Aug 31, 2026Wentao Li, Jiangjie Qiu, Yijun Li +2Molecular Property PredictionSmall Models

  55. MolLedger: An Additive Graph Neural Network with Chemically Grounded ADME Attributions

    Aug 31, 2026Christina X. JiMolecular Property PredictionDrug-Drug Interactions

  56. ToxLens: A Reproducible Graph-Learning Framework for Leakage-Aware, Uncertainty-Calibrated Molecular Toxicity Prediction

    Aug 31, 2026Magnus H. Strømme, Alex G. C. de Sá, David B. AscherToxicityDrug-Drug Interactions

  57. Coarse composition suffices: tabular in-context learning for multi-activity antimicrobial peptide profiling

    Aug 31, 2026Raunak Kumar, Anuj Pal, Dhruvi Solanki +3Cyclic PeptidesBacterial Colony Counting

  58. Benchmarking Peptide-Protein Affinity Prediction Across Peptide and Target Shifts

    Aug 31, 2026Jiaxin Tian, Darren An, Jun LiCyclic PeptidesStructure-Based Drug Design

  59. Structural Hierarchy and Geometry in Molecular Representation Learning

    Aug 30, 2026David Sulu, Lorenzo Di Fruscia, Jana M. WeberMolecular Structure ElucidationVast Chemical Space

  60. Hyper-Fold: Exploring the Expressive Limit of Sequence-Geometry Learning for Proteins via Hypergraph Modeling

    Aug 29, 2026Yifan Feng, Guanjie Cheng, Shihui Ying +2Protein Data BankProtein