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Period ending 2026-09-21

18 new papers

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Period ending 2026-09-14

9 new papers

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Period ending 2026-09-07

13 new papers

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588 papers

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  1. Modelling Gas-Phase Reaction Kinetics with Guided Particle Diffusion Sampling

    Apr 8, 2026Andrew Millard, Zheng Zhao, Henrik PedersenDiffusion SamplingAdvection-Reaction-Diffusion

  2. Q-BIOLAT: Binary Latent Protein Fitness Landscapes for QUBO-Based Optimization

    Mar 29, 2026Truong-Son HyProteinOptimization Landscape

  3. In-Context Molecular Property Prediction with LLMs: A Blinding Study on Memorization and Knowledge Conflicts

    Mar 26, 2026Matthias Busch, Marius Tacke, Sviatlana V. Lamaka +4Molecular Property PredictionIn-Context Learning

  4. NOUS: Video-Driven 3D Human Reaction Generation via Observation-Reaction Mutual Steering

    Mar 20, 2026Yuan Zhou, Luanyuan Dai, Yongzhi Li +7Reaction

  5. Trust-Region Noise Search for Black-Box Alignment of Diffusion and Flow Models

    Mar 15, 2026Niklas Schweiger, Daniel Cremers, Karnik RamGenerative ModelsTrust Region

  6. A Multitask Large Reasoning Model for Molecular Science

    Mar 13, 2026Pengfei Liu, Shuang Ge, Xiaobo Wang +6Molecular Structure ElucidationLarge Reasoning Models

  7. RexDrug: Reliable Multi-Drug Combination Extraction through Reasoning-Enhanced LLMs

    Mar 9, 2026Zhijun Wang, Ling Luo, Dinghao Pan +4Drug-Drug InteractionsRelation Extraction

  8. MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery

    Mar 3, 2026Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov +17Drug DiscoveryMolecular Optimization

  9. Inference-time optimization for experiment-grounded protein ensemble generation

    Feb 27, 2026Advaith Maddipatla, Anar Rzayev, Marco Pegoraro +5Conformational EnsemblesProtein

  10. FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction

    Feb 26, 2026Yunhua Zhong, Yixuan Tang, Yifan Li +5Tandem Mass SpectraMetabolic

  11. Two Stages of Folding: Convergent Mechanisms in AI Protein Folding Trunks

    Feb 5, 2026Kevin Lu, Jannik Brinkmann, Stefan Huber +4Protein Data BankFolding

  12. Geometry-Preserving Neural Architectures on Manifolds with Boundary

    Feb 3, 2026Karthik Elamvazhuthi, Shiba Biswal, Kian Rosenblum +4ManifoldsRepresentational Geometry

  13. A Large-Scale Dataset for Molecular Structure-Language Description via a Rule-Regularized Method

    Feb 2, 2026Feiyang Cai, Guijuan He, Yi Hu +7ReactionStructure-Aware

  14. Ambient Dataloops: Generative Models for Dataset Refinement

    Jan 21, 2026Adrián Rodríguez-Muñoz, William Daspit, Adam Klivans +3Discrete Diffusion ModelGenerative Models

  15. Categorize Early, Integrate Late: Divergent Processing Strategies in Automatic Speech Recognition

    Jan 11, 2026Nathan Roll, Pranav Bhalerao, Martijn Bartelds +7Unified Inductive BiasConformational Ensembles

  16. Out-of-Distribution Detection in Molecular Complexes via Diffusion Models for Irregular Graphs

    Dec 20, 2025David Graber, Victor Armegioiu, Rebecca Buller +1Out-Of-Distribution DetectionMolecular Graphs

  17. NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra

    Dec 17, 2025Federico Ottomano, Yingzhen Li, Alex M. GanoseMolecular Structure ElucidationSpectra

  18. Leveraging Discrete Function Decomposability for Scientific Design

    Nov 4, 2025James C. Bowden, Sergey Levine, Jennifer ListgartenProtein DesignMolecular Optimization

  19. APEX: Approximate-but-exhaustive search for ultra-large combinatorial synthesis libraries

    Oct 28, 2025Aryan Pedawi, Jordi Silvestre-Ryan, Bradley Worley +5Drug DiscoverySearch Algorithms

  20. oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning

    Oct 9, 2025Ruiling Xu, Yifan ZhangReactionReasoning Benchmark

  21. Predictive Feature Caching for Training-free Acceleration of Molecular Geometry Generation

    Oct 6, 2025Johanna Sommer, John Rachwan, Nils Fleischmann +2Molecular GenerationMolecular Graphs

  22. SPID: Distilled Protein Backbone Generation

    Oct 3, 2025Liyang Xie, Haoran Zhang, Zhendong Wang +2Protein Design

  23. Interpretable Nanoporous Materials Design with Symmetry-Aware Networks

    Sep 19, 2025Zhenhao Zhou, Salman Bin Kashif, Jin-Hu Dou +4Molecular Property PredictionVast Chemical Space

  24. Learning Magnetic Order Classification from Large-Scale Materials Databases

    Sep 7, 2025Ahmed E. FahmyMagnetic Tunnel JunctionMolecular Property Prediction

  25. Why Pool When You Can Flow? Active Learning with GFlowNets

    Aug 31, 2025Renfei Zhang, Mohit Pandey, Artem Cherkasov +1Active LearningGenerative Flow Networks

  26. Diverse Normal Prototypes-Guided Contrastive Reconstruction for Medical Anomaly Detection

    Aug 27, 2025Luhu Li, Bin Liu, Bowen Lin +3Anomaly DetectionLearnable Prototypes

  27. Large Language Models Transform Organic Synthesis From Reaction Prediction to Automation

    Aug 7, 2025Kartar Kumar, Rajesh Kumar, Nikesh LagunReactionLarge Language Model Generation

  28. FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

    Aug 4, 2025Vahe Gharakhanyan, Yi Yang, Luis Barroso-Luque +24Crystallographic Plane IndicesConformational Ensembles

  29. Structure-Aware Compound-Protein Affinity Prediction via Graph Neural Networks with Group Lasso Regularization

    Jul 4, 2025Zanyu Shi, Yang Wang, Pathum M. Weerawarna +4Structure-Based Drug DesignDrug Discovery

  30. A Machine Learning Benchmarking Framework for Lipid Nanoparticle Transfection Efficiency Prediction

    Jul 3, 2025Asal Mehradfar, Mohammad Shahab Sepehri, Jose Miguel Hernandez-Lobato +4Molecular Property PredictionMle-Bench Lite

  31. Discrete Compositional Generation via General Soft Operators and Robust Reinforcement Learning

    Jun 20, 2025Marco Jiralerspong, Esther Derman, Danilo Vucetic +5Molecular GenerationKullback-Leibler Regularization

  32. Chunk Twice, Embed Once: A Systematic Study of Segmentation and Representation Trade-offs in Chemistry-Aware Retrieval-Augmented Generation

    Jun 13, 2025Mahmoud Amiri, Thomas BocklitzChunkVast Chemical Space

  33. ProteinZero: Self-Improving Protein Generation via Online Reinforcement Learning

    Jun 9, 2025Ziwen Wang, Jiajun Fan, Ruihan Guo +3Protein DesignProtein

  34. PDFBench: A Benchmark for De novo Protein Design from Function

    May 25, 2025Jiahao Kuang, Nuowei Liu, Jie Wang +3Protein DesignFirst Comprehensive Benchmark

  35. BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models

    May 3, 2025Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun +10Molecular Property PredictionOut-Of-Distribution

  36. OmegAMP: Targeted AMP Discovery via Biologically Informed Generation

    Apr 24, 2025Diogo Soares, Leon Hetzel, Paulina Szymczak +6Cyclic PeptidesData Generation

  37. PETIMOT: A Novel Framework for Inferring Protein Motions from Sparse Data Using SE(3)-Equivariant Graph Neural Networks

    Mar 19, 2025Valentin Lombard, Julien Nguyen Van, Sergei Grudinin +1Protein Data BankConformational Ensembles

  38. Bayesian Optimization for General Reaction Conditions

    Feb 26, 2025Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser +6Bayesian OptimizationPrompt Optimization

  39. Accelerating scientific discovery with Co-Scientist

    Feb 26, 2025Juraj Gottweis, Wei-Hung Weng, Alexander Daryin +48Scientific AgentsScientific Discovery

  40. Active Learning Enables Generation of Molecules that Advance the Known Pareto Front

    Jan 3, 2025Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3Molecular GenerationMolecular Property Prediction

  41. MolMiner: Toward Controllable, 3D-Aware, Fragment-Based Molecular Design

    Nov 10, 2024Raul Ortega-Ochoa, Tejs Vegge, Jes FrellsenMolecular GenerationAutoregressive Model

  42. MARS: A neurosymbolic approach for interpretable drug discovery

    Oct 2, 2024Lauren Nicole DeLong, Yojana Gadiya, Paola Galdi +2Drug DiscoveryNeuro-Symbolic Framework

  43. DrugAgent: Reliable Multi-Agent Integration of Conflicting Biomedical Evidence for Drug-Target Interaction Assessment

    Aug 23, 2024Yoshitaka Inoue, Tianci Song, Xinling Wang +3Drug-Drug InteractionsSystematic Review

  44. Small Molecule Optimization with Large Language Models

    Jul 26, 2024Philipp Guevorguian, Menua Bedrosian, Tigran Fahradyan +3Molecular OptimizationDrug Discovery

  45. Learning to Visually Connect Actions and their Effects

    Jan 19, 2024Paritosh Parmar, Eric Peh, Basura FernandoFine-Grained Video UnderstandingSelf-Supervised

  46. El Agente Quntur: A research collaborator agent for quantum chemistry

    Date pendingJuan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12Computational ChemistryAutoresearch

  47. From Bench-to-Bedside: A Review of Clinical Trials in Drug Discovery and Development

    Date pendingTianyang Wang, Ming Liu, Benji Peng +17Drug DiscoveryRegulation

  48. A Density-Matrix Framework for Electronic-Structure Analysis of Electrolytes for Lithium Batteries

    Date pendingMingkang Liu, Huize Yu, Lei ShenLarge-Scale Electronic Structure CalculationsPrevious Machine-Learning-Based Implicit Solvent