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Period ending 2026-09-21

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Period ending 2026-09-14

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  1. Mol-JEPA: A multimodal Joint Embedding Predictive Architecture for Molecules

    Aug 23, 2026Florian Rottach, Sebastian Schieferdecker, William Rudman +2Drug DiscoveryJoint-Embedding Predictive Architectures

  2. Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment

    Aug 21, 2026Emma Granqvist, Rocío Mercado, Samuel GenhedenLlm-As-A-JudgeLlm-Based Agent

  3. Decision Tree and K-Means Analysis of Raman Spectra for Edible Oils: A Physics-Informed AI Approach

    Aug 20, 2026Amrita Shaw, Chandrasekar S. N., Sai Muthukumar V. +2Non-Destructive Frying Oil Oxidation AssessmentRaman

  4. Symmetry-Breaking De Novo Crystal Generation via Markovian Jump Diffusion

    Aug 13, 2026Van Khoa Nguyen, Alexandros KalousisCrystal StructureCrystallographic Plane Indices

  5. Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

    Aug 13, 2026Yusen Tan, Yixuan Chen, Zheng Fang +8InfraredMolecular Structure Elucidation

  6. Localize, Then Reason: Visual Latent Structural Reasoning for Molecular Properties and Edits

    Aug 13, 2026Xingqiao Lin, Junmei Wang, Haocheng TangVast Chemical SpaceLatent Visual Reasoning

  7. EGRL: Edge generation-guided relation-aware learning for RNA-protein interaction prediction

    Aug 13, 2026Danyu Li, Ling Zhou, Rubing Huang +3Messenger RnaProtein

  8. ScreenShot: A Foundation Model for Few-Shot Combination Drug Screening

    Aug 12, 2026Antoine de Mathelin, Christopher Tosh, Wesley TanseyScreeningDrug-Drug Interactions

  9. How to Spend Your Oracle Budget: Practical Guidance for Protein Structure Prediction Models

    Aug 12, 2026Aleksandra Kalisz, Jack Simons, Krisztina Sinkovics +4Protein Data BankOracles

  10. NAE: Normalizing AutoEncoder

    Aug 12, 2026Muhammad Abdur Rafae, Niels LandwehrMasked AutoencodersTime-Step-Wise Learnable Surrogate Gradient Function

  11. Faithful, Sufficient and Understandable: Rethinking Graph Counterfactual Explanations via Discrete Diffusion Inversion

    Aug 12, 2026David Bechtoldt, Sidney BenderCounterfactual ExplanationGraph Neural Networks

  12. A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimization

    Aug 11, 2026Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland +6Drug DiscoveryModular Agentic Framework

  13. Probing and steering biology across Boltz-1s trunk-diffusion boundary

    Aug 11, 2026Piotr Jedryszek, Tongmeng Xie, Adam Winnifrith +5Protein Data BankSequence Modeling

  14. Large-scale AI-Ready Data for Anti-Cancer Drug Response Modeling

    Aug 11, 2026Vincent Lavelle, Yitan Zhu, Kaitlyn Marlor +2Drug-Drug InteractionsMulti-Omic Framework

  15. ChemWorld: Programmable Chemical Worlds for Controlled and Replayable Agent Experimentation

    Aug 11, 2026Jiangjie Qiu, Yijun Li, Xiaonan WangAgentic ControlVast Chemical Space

  16. DegradeQuery: Counterfactual Tuple Pretraining for Context-Aware PROTAC Degradation Prediction

    Aug 11, 2026Dong Xu, Zhangfan Yang, Jiantao Wu +3ProteinModel Pretraining

  17. Multi-Granular Rationale-Guided Molecular LLM for Property Prediction

    Aug 11, 2026Junwoo Park, Minyoung Shin, Cheol Soon Lee +1Molecular Property PredictionLarge Language Model Reasoning

  18. DynaPPI: A Large-scale Dynamic Protein Dataset for AI-driven Advances in Protein Interactomics

    Aug 11, 2026Jiabao Wei, Zilong Geng, Yuze Wang +5ProteinMolecular Dynamics

  19. Real Data Closes Synthetic-to-Real Gap in Optical Chemical Structure Recognition

    Aug 10, 2026Yani Guan, Dengpan Dong, Zi Wei +4Vast Chemical SpaceSynthetic-To-Real Domain Gap

  20. RAVEN: Frozen Random Graph Reservoirs with Physics-Informed Interaction Fingerprints for Protein-Ligand Binding Affinity Prediction

    Aug 10, 2026Qingyang Zou, Jiaye Huang, Hangbo Xie +3Structure-Based Drug DesignExponential Random Graph Models

  21. Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study

    Aug 9, 2026Steve Cabrel Teguia Kouam, Rockefeller Rockefeller, Raoult Dabou Teukam +4PhotovoltaicConformational Ensembles

  22. Generative Models: Principles, Architectures, and Applications

    Aug 8, 2026Jun LuGenerative Artificial IntelligenceGenerative Models

  23. Strategy-first synthesis planning for complex natural products

    Aug 7, 2026Daniel Armstrong, Xuan-Vu Nguyen, Octavian Susanu +15Automated Synthesis TechniquesVast Chemical Space

  24. DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion

    Aug 7, 2026Zhuotao Jin, Xiaoyun Wang, Nicholas Brawand +5Crystal StructureCrystallographic Plane Indices

  25. Scalable High-Fidelity Macromolecular Docking for GPU-Accelerated Supercomputers

    Aug 7, 2026Xiangyu Meng, Peng Chen, Mingzhen Li +7High-Performance ComputingStructure-Based Drug Design

  26. How Molecular Generative Models Organize Molecular Identity

    Aug 7, 2026Raul Ortega-Ochoa, Tejs Vegge, Jens S. Bakander +3Molecular GenerationVast Chemical Space

  27. Genotypic Triggers: Exposing Pharmacogenomic Blind Spots via Host-Specific Backdoors in Generative Antimicrobial Peptide Models

    Aug 7, 2026Doniyorkhon Obidov, Xiaolong Guo, Yonghui Li +1Cyclic PeptidesBackdoor Attacks

  28. MolBioKG: Grounding Out-of-Graph Molecules in Biomedical Knowledge Graphs via Multi-Resolution Structural Anchoring

    Aug 7, 2026Yiming Zhang, Hikaru Shindo, Shuan Chen +5Biomedical Knowledge GraphMolecular Graphs

  29. RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction

    Aug 6, 2026Yiting Zheng, Cheng Fang, Anthony Donofrio +1ReactionMolecular Property Prediction

  30. Symbolic Machine Learning for Vapor-Liquid Equilibrium Prediction in Cx-N2 Binary Mixtures

    Aug 6, 2026Bongseok Kim, Suman Chakraborty, Gary Huang +3Symbolic RegressionMolecular Property Prediction

  31. A Unified Framework for Trajectory Prediction with Explicit Planning and Reaction Decomposition

    Aug 6, 2026Jiaheng Chen, Jiaxing Li, Tinghe Zhang +1Trajectory PredictionTrajectory Prediction

  32. Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity

    Aug 5, 2026Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich +1Molecular Structure ElucidationVast Chemical Space

  33. DASyR-LLM: Domain-Aware Symbolic Regression with LLMs for Kinetic Model Discovery

    Aug 5, 2026Roberto Aliaga Medina, Paulina Quintanilla, Antonio del Rio ChanonaSymbolic RegressionReaction

  34. Out-Of-The-Loop Multi-Fidelity Bayesian Optimization

    Aug 4, 2026Gustavo Sutter, Hao Wang, Luis Ricardez-Sandoval +2Bayesian OptimizationMolecular Optimization

  35. Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language

    Aug 4, 2026David Ming Segura, Jeremy Goumaz, Joshua W. Sin +2Vast Chemical SpaceScientific Discovery

  36. MinerU.Chem: A High-Precision System for Optical Chemical Structure and Reaction Recognition

    Aug 4, 2026Haote Yang, Jiang Wu, Jingchao Wang +42Vast Chemical SpaceMolecular Structure Elucidation

  37. onepot-Bench 0: towards lab-aware in silico chemistry benchmarks

    Aug 3, 2026Brandon Wang, Andrei S. Tyrin, Daniil A. BoikoVast Chemical Space

  38. Learning Molecular Representations from Cellular Phenotypes with Structure Preservation

    Aug 3, 2026Xuan Lin, Jingyu Sheng, Tengfei Ma +2PhenotypesVast Chemical Space

  39. LLM-Guided Retrieval for Prediction of Molecular Perturbation Responses

    Aug 3, 2026Betty Xiong, Jan-Christian Huetter, Gabriele Scalia +2Single-Cell Perturbation PredictionDrug Discovery

  40. A Blind Spot in Alignment: Quantifying Biosecurity Risks in Large Language Models

    Aug 3, 2026Shu Quan, Tianfang Hao, Sitong Fang +8Large Language Model SafetyToxicity

  41. A Physics-Chemistry-Informed Neural Network (PCINN) for Real-Time Spatial-ALD Coverage Prediction and Reliable Kinetics Inversion

    Jul 31, 2026Ning Hu, Chang Liu, Yunlei Jiang +1Conventional Physics-Informed Neural NetworksAdvection-Reaction-Diffusion

  42. A Synthetically-accessible Universe of Chemically Recyclable Polymers

    Jul 31, 2026Anagha Savit, Wei Xiong, Harikrishna Sahu +3PolymerAutomated Synthesis Techniques

  43. MolGVR: A Chemistry-Grounded Framework for Text-to-Molecule Generation

    Jul 31, 2026Qian Tan, Xuanyu Zhu, Lei Jiang +3Molecular GenerationText Generation

  44. UniPolymer: A Unified Framework for Property Prediction, Structure Recommendation, and Evaluation in Polyimide Design

    Jul 31, 2026Junquan Hu, Zhihui Wang, Peng Xu +4PolymerMolecular Property Prediction

  45. GRAIN: Molecules Are Not the Right Granularity -- Active-Ingredient Modeling for Safe Medication Recommendation

    Jul 30, 2026Juao Fan, Jinhan Li, Shengxin ZhuMedication Recommendation FrameworkDrug-Drug Interactions

  46. AskChem: Claim-Centered Infrastructure for Chemistry Literature Synthesis

    Jul 30, 2026Bing Yan, Gregory Wolfe, Stefano Martiniani +1Vast Chemical SpaceCitations

  47. MarkushGlyph and OCSRGlyph: Improved Chemical Structure Recognition

    Jul 30, 2026Alex Andonian, Samuel G Rodriques, Andrew D White +1Vast Chemical SpaceOptical Character Recognition

  48. Oracle-Budgeted Molecular Optimization with Short-Term Graph Memory

    Jul 30, 2026Jiannan Yang, Veronika Thost, Xiang Ling +1Molecular OptimizationHierarchical Graph Memory

  49. Semi-Supervised Learning for Molecular Graphs via Ensemble Consensus

    Jul 30, 2026Rasmus Tirsgaard, Laurits Fredsgaard, Marisa Wodrich +2Molecular GraphsSemi-Supervised Learning

  50. Hash Chemistry: Minimal Models for Evolutionary Growth of Complexity

    Jul 30, 2026Ilya Horiguchi, Hiroki SayamaReplicator EquationsEvolution

  51. Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction

    Jul 30, 2026Tianyou Bai, Huan Wang, Mingchen Gao +4Molecular Property PredictionComputational Chemistry

  52. SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction

    Jul 30, 2026Yixuan Chen, Bo Liu, Yusen Tan +3Molecular Structure ElucidationSpectra

  53. SE(3)-MeanFlow: Few-Step Protein Backbone Generation on Lie Groups

    Jul 29, 2026Yikun Bai, Binghang Lu, Yikai Liu +7Protein DesignGenerative Models

  54. Using large language models to probe the limits of atom-centered structural descriptors

    Jul 29, 2026Michelangelo Domina, Michele CeriottiAtomsMolecular Property Prediction

  55. Knowledge before Reasoning: EC-Reason-Bench, a Training-Free Diagnostic Benchmark for LLM Enzyme Classification

    Jul 29, 2026Linyu Li, Zhi Jin, Yichi Zhang +6Reasoning BenchmarkDiagnostic Benchmark

  56. Q-Steer: Action-Value Guidance for Molecular Policy Optimization

    Jul 29, 2026Xinyu Wang, Jinbo Bi, Minghu SongMolecular Optimization

  57. Data Fusion and Contrastive Alignment for Unconstrained IR Molecular Structure Elucidation

    Jul 28, 2026Ethan J. Mick, Campbell A. Sweet, Matthias J. Young +1Molecular Structure ElucidationInfrared

  58. AMPBench-MT: A Homology-Controlled Benchmark for Antimicrobial Peptide Potency, Spectrum, and Safety Prediction

    Jul 28, 2026Ziheng Zhou, Huiyu Luo, Xiaohu Zhu +4Cyclic PeptidesMetabolic

  59. From Cellular Responses to Pharmacological Domains: Multimodal Zero-Shot Drug Representation Learning

    Jul 28, 2026Jintao Huang, Lu Leng, Ziyuan YangDrug-Drug InteractionsDrug Discovery

  60. Accurate structural modeling of chemically diverse molecular interfaces with Vilya-2

    Jul 28, 2026Vilya Research, :, Pascal Sturmfels +10Cyclic PeptidesStructure-Based Drug Design