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11 papers in the last 28 days · 0.2% of indexed attention

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Molecular GenerationMolecular Property PredictionDrug DiscoveryStructure-Based Drug DesignMolecular Structure ElucidationDrug-Drug InteractionsProteinProtein Design

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Period ending 2026-09-21

3 new papers

A weekly snapshot of new work published in Vast Chemical Space.

Period ending 2026-09-14

2 new papers

A weekly snapshot of new work published in Vast Chemical Space.

96 papers

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  1. 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

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

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

  3. 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

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

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

  5. 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

  6. 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

  7. 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

  8. Probabilistic Model Checking of Autoregressive Neural Sequence Models

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

  9. Accelerating Chemical Kinetics for Exoplanet Atmospheres using Neural Networks

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

  10. 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

  11. Structural Hierarchy and Geometry in Molecular Representation Learning

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

  12. 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

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

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

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

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

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

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

  16. 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

  17. Strategy-first synthesis planning for complex natural products

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

  18. How Molecular Generative Models Organize Molecular Identity

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

  19. 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

  20. 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

  21. 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

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

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

  23. Learning Molecular Representations from Cellular Phenotypes with Structure Preservation

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

  24. A Synthetically-accessible Universe of Chemically Recyclable Polymers

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

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

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

  26. MarkushGlyph and OCSRGlyph: Improved Chemical Structure Recognition

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

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

    Jul 30, 2026Ilya Horiguchi, Hiroki SayamaReplicator EquationsEvolution

  28. LatentFlow: Visual Analytics for Latent Space Analysis in Molecular Graph Neural Networks

    Jul 24, 2026Shiyi Liu, Jiaqing Chen, Nicholas Hadler +6Graph Neural NetworksVast Chemical Space

  29. MOF-Sleuth: Tool-Grounded Reward Alignment for Explainable Fine-Grained MOF CIF Auditing

    Jul 22, 2026Yu Liu, Zhiwei Yang, Diandian Guo +7Vast Chemical SpaceMllm-Based

  30. Towards chemistries in dynamical systems

    Jul 21, 2026Martin Biehl, Nathaniel VirgoDynamical SystemsReaction

  31. Chemical filters for ultra-high-throughput materials screening and generation

    Jul 20, 2026Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park +3Vast Chemical SpaceMolecular Generation

  32. Grounded verification of chemical and materials reasoning: detection is the bottleneck

    Jul 19, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1VerifierVast Chemical Space

  33. Sample Efficient Generative Optimization for Molecular Design

    Jul 14, 2026Sarina Kopf, Cristina Nevado, Philippe SchwallerMolecular OptimizationBayesian Optimization

  34. CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery

    Jul 13, 2026Jungho Oh, Woosung Kim, Dong Hyeon Mok +2Heterogeneous CatalysisVast Chemical Space

  35. Vilya-1: An all-atom foundation model for macrocycle structure prediction and design

    Jul 10, 2026Vilya Research, :, Pascal Sturmfels +8Cyclic PeptidesDrug Discovery

  36. Model Agnostic Graph Prompt Learning for Crystal Property Prediction

    Jul 9, 2026Shrimon Mukherjee, Kishalay Das, Partha Basuchowdhuri +2Graph Neural NetworksGraph Representation Learning

  37. Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning

    Jul 8, 2026Chen Tang, Yizhou Wang, Jianyu Wu +26Vast Chemical SpaceScientific Discovery

  38. URSA: Chemistry-Aware Benchmark for Utilitarian Retrosynthesis Assessment

    Jul 6, 2026Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev +7Vast Chemical SpaceDrug Discovery

  39. An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility

    Jul 2, 2026Sampreeti Bhattacharya, Arkaprava RoyPrevious Machine-Learning-Based Implicit SolventMolecular Property Prediction

  40. Agentic generation of verifiable rules for deterministic, self-expanding reaction classification

    Jul 1, 2026Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas +4ReactionVast Chemical Space

  41. ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning

    Jun 29, 2026Stefan Gugler, Max Eissler, Khaled Kahouli +1Vast Chemical SpaceAutonomous Exploration Strategies

  42. Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

    Jun 29, 2026Zheng Fang, Chen Yang, Yusen Tan +9Molecular Structure ElucidationVast Chemical Space

  43. Reduction of Probabilistic Chemical Reaction Networks

    Jun 26, 2026Mauricio Montes, Gregoire Sergeant-PerthuisBayesian NetworksReaction

  44. Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space

    Jun 25, 2026Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj +4Bayesian OptimizationDrug Design

  45. Uncertainty-aware reinforcement learning for chemical language models

    Jun 23, 2026Borja Medina, Jon Paul JanetLarge Language Model UncertaintyUncertainty-Aware Inference

  46. Rethinking Molecular Graph Backdoors under Chemistry-aware Admission

    Jun 22, 2026Thinh T. H. Nguyen, Sze Jue Yang, Khoa D. Doan +2Molecular GraphsBackdoor Attacks

  47. Mat-Pref: Verifiable-Reward Training Improves Compositional Reasoning in Inorganic Materials

    Jun 20, 2026Sarrah R. Mikhail Leung, Taehan Kim, Jeongbin ParkVast Chemical SpaceVerifiable Rewards

  48. AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

    Jun 17, 2026Zongmin Zhang, Yuyang Lou, Bowen Zhang +6Heterogeneous CatalysisVast Chemical Space

  49. XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

    Jun 12, 2026Nofit Segal, Mingda Li, Benjamin Kurt Miller +1Crystallographic Plane IndicesCryo-Electron Microscopy

  50. Adjoint Method versus Physics-Informed Neural Networks in PDE-Constrained Inverse Problems

    Jun 10, 2026Zhen Zhang, Alessandro Alla, George Em KarniadakisConventional Physics-Informed Neural NetworksIll-Posed Inverse Problem

  51. GLACIER: A Multimodal Student-Teacher Foundation Model for Molecular Property Prediction

    Jun 9, 2026Emily Nguyen, Yongchan Hong, Harsh Toshniwal +2Molecular Property PredictionVast Chemical Space

  52. Unsupervised Deep Learning for Limited-Angle STEM-EDX Tomography -- Application to 3D Chemical Analysis of Phase-Change Memory Devices

    Jun 9, 2026Daniel del Pozo Bueno, Serge Brosset, Theo Monniez +3Transmission Electron MicroscopyTomography

  53. My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents

    Jun 8, 2026César Ojeda, Darius A. Faroughy, Maryam Karimi +3Vast Chemical SpaceLarge Language

  54. De novo molecular generation with optical property preconditioning at the token level

    Jun 6, 2026Haozhe Huang, Manuel Gonzalez Lastre, Hyun Suk Park +3Molecular GenerationVast Chemical Space

  55. MolE-RAG: Molecular Structure-Enhanced Retrieval-Augmented Generation for Chemistry

    Jun 4, 2026Joey Chan, Wonbin Kweon, Ashley Shin +4Molecular Property PredictionVast Chemical Space

  56. From Answers to States: Verifiable Process-Level Evaluation of Chemical Reasoning in Large Language Models

    Jun 2, 2026Hongyu Guo, Hao Li, He Cao +2Vast Chemical Space

  57. Rethinking Molecular Text Representations for LLMs: An Empirical Study

    Jun 2, 2026Arun Raja, Garrett M. Morris, Kian Ming A. ChaiVast Chemical SpaceEmpirical Study

  58. Improvise, Adapt, Overcome: An On-The-Fly Multifidelity Algorithm for Efficient Machine Learning

    Jun 1, 2026Vivin Vinod, Peter ZaspelComputational ChemistryQuantum Machine Learning

  59. A Padding Method for Enhanced Encoding of Inorganic Structures with Varying Chemical Compositions

    May 29, 2026Thang Dang, Haderbache Amir, Tzanakakis Alexandros +1Crystallographic Plane IndicesMolecular Generation

  60. OmniMatBench: A Human-Calibrated Multimodal Reasoning Benchmark Across 19 Materials Science Subfields

    May 28, 2026Wanhao Liu, Jiaqing Xie, Qian Tan +10Materials ScienceMultimodal Reasoning Benchmarks