Molecular Property Prediction

Ask about this topic

Momentum

19 papers in the last four weeks, up 46% on the four weeks before. 0.2% of all new papers.

Jul 13Week of Sep 28
View on map

Latest papers 133

All topics
CardsList

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

    Aug 31, 2026Raunak Kumar, Anuj Pal, Dhruvi Solanki +3Multi-Label ClassificationMolecular Property Prediction

    Department of Electronics and Communication Engineering, Indian Institute of Technology Roorkee, Roorkee 247667, Uttarakhand, India · Department of Bioengineering, Indian Institute of Science, Bengaluru 560012, Karnataka, India · Department of Electrical Engineering, Indian Institute of Technology Roorkee, Roorkee 247667,2026 Uttarakhand, India +1

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

    Aug 29, 2026Yifan Feng, Guanjie Cheng, Shihui Ying +2Hypergraph Neural NetworksMolecular Property Prediction

    1{School of Software, BNRist, THUIBCS}, Tsinghua University, Beijing 100084, China · School of Software Technology, Zhejiang University, Ningbo 315100, China · 3Shanghai Institute of Applied Mathematics and Mechanics, School of Mechanics and Engineering Science, Shanghai University, Shanghai 200072, China +1

  3. Coupled-cluster molecular properties across the main group that extrapolate beyond training size

    Aug 18, 2026Wenhao He, Xu Chen, Noah Song +10Quantum ChemistryEquivariant Neural Networks

    Center for Computational Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · Department of Chemistry, Emory University, Atlanta, GA 30322, USA · Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA +2

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

    Aug 13, 2026Xingqiao Lin, Junmei Wang, Haocheng TangLatent Visual ReasoningStructured Reasoning

    Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States · Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, USA · Khoury College of Computer Science, Northeastern University, Boston, MA, USA

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

    Aug 11, 2026Dong Xu, Zhangfan Yang, Jiantao Wu +3Contrastive LearningSelf-Supervised Pre-Training

    School of Artificial Intelligence, Shenzhen University · EasternDawn · School of Computer Science, University of Nottingham Ningbo

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

    Aug 11, 2026Junwoo Park, Minyoung Shin, Cheol Soon Lee +1Molecular Property PredictionMolecular Representation Learning

    Sungkyunkwan University · Korea University

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

    Aug 10, 2026Qingyang Zou, Jiaye Huang, Hangbo Xie +3Protein-Ligand Binding Affinity PredictionGraph Neural Networks

    School of Science, China Pharmaceutical University, Nanjing, 210009, China · School of Basic Medicine and Clinical Pharmacy, China Pharmaceutical University, Nanjing, 210009, China

  8. Geometry-Informed Parameter-Efficient Fine-Tuning of Pre-trained Molecular GNNs for Blood-Brain Barrier Permeability Prediction

    Aug 4, 2026Marco Vieto Vega, Long D. Nguyen, Binh P. NguyenGraph Neural NetworksMolecular Property Prediction

    School of Mathematics and Statistics Victoria University of Wellington Wellington, New Zealand

  9. Learning Molecular Representations from Cellular Phenotypes with Structure Preservation

    Aug 3, 2026Xuan Lin, Jingyu Sheng, Tengfei Ma +2Disentangled Representation LearningCross-Modal Representation Learning

    School of Computer Science, Xiangtan University, Xiangtan, Hunan, China · College of Computer Science and Electronic Engineering, Hunan University, Changsha, Hunan, China · School of Computer Science, Beijing University of Posts and Telecommunications, Beijing, China +1

  10. Generic Vision and Cross-Attention for Reaction Yield Prediction

    Aug 1, 2026Qiwei Han, Chi ZhouCross-Modal Representation LearningCross-Modal Attention

    Department of Chemistry, Duke University, Durham, NC 27708, USA · Department of Computer Science, Georgia Institute of Technology, Atlanta, GA 30332, USA

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

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

    School of Software Dalian University of Technology Dalian, China · Department of Information Engineering The Chinese University of Hong Kong Hong Kong SAR, China

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

    Jul 30, 2026Rasmus Tirsgaard, Laurits Fredsgaard, Marisa Wodrich +2Ensemble LearningGraph-Based Semi-Supervised Learning

    Cognitive Systems, Department of Applied Mathematics and Computer Science, Technical University of Denmark.

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

    Jul 30, 2026Tianyou Bai, Huan Wang, Mingchen Gao +4Physics-Informed MLMolecular Property Prediction

    1Cleer Science · Institute of Automation, Chinese Academy of Sciences · Department of Chemistry, Imperial College London +1

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

    Jul 29, 2026Linyu Li, Zhi Jin, Yichi Zhang +6Retrieval-Augmented GenerationLLM Evaluation

    School of Computer Science, Peking University, Beijing, China · College of Computer Science and Technology, Zhejiang University, Hangzhou, China · School of Computer Science, Tibet University, Lhasa, China

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

    Jul 28, 2026Ziheng Zhou, Huiyu Luo, Xiaohu Zhu +4Benchmark DesignToxicity Detection

    Shanghai Ocean University, Shanghai, China · Tongji University, Shanghai, China · Center for Safe AGI, Shanghai, China +1

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

    Jul 28, 2026Jintao Huang, Lu Leng, Ziyuan YangCross-Modal RetrievalMolecular Property Prediction

    Nanchang Hangkong University, Nanchang, Jiangxi, China · Sichuan University, Chengdu, Sichuan, China

  17. MEGA-CL: A Molecular Foundation Model for Generalizable ADMET Prediction through Graph External Attention and Contrastive Learning

    Jul 27, 2026Tinghui Jin, Kedu Jin, Ying Li +8Graph SSLGraph Foundation Models

    School of Science, School of Basic Medicine and Clinical Pharmacy, China Pharmaceutical University, Nanjing, China · 2Sir Run Run Hospital, Nanjing Medical University, Nanjing, China · 3Jiangsu Key Laboratory of Carcinogenesis and Intervention, China Pharmaceutical University, Nanjing, China

  18. Beyond Predictive Accuracy: A Reliability-Aware Audit of Molecular Representations for Human Olfaction

    Jul 25, 2026Kai Lun Huang, Wei Chieh SunOOD GeneralizationMolecular Property Prediction

    California State University, Fullerton · Department of Electrical and Computer Engineering California State University, Fullerton Fullerton, CA, USA · University of Washington +1

  19. EnsembleEGNN: Set-Based Graph Learning for Thermodynamic Ensembles of Cyclic Peptides

    Jul 23, 2026Aaron L. Feller, Kris Deibler, Maxim SecorEquivariant GNNsMolecular Property Prediction

    Interdisciplinary Life Sciences, University of Texas at Austin, Austin, TX. · Molecular AI, Novo Nordisk, Lexington, MA.

  20. Trustworthy Protein-Ligand Binding Affinity Prediction via Reliability-Aware Multi-Engine Fusion

    Jul 20, 2026Yongchan Hong, Defu Cao, Wenjin Liu +6Protein-Ligand Binding Affinity PredictionEvidential Deep Learning

    Department of Quantitative & Computational Biology University of Southern California Los Angeles, California, USA · Department of Computer Science University of Southern California Los Angeles, California, USA · Department of Chemistry University of California, Berkeley Berkeley, California, USA

  21. ChemHyperMag: Physics-informed magnetic hypergraph learning improves molecular ADMET prediction

    Jul 19, 2026Hexiao Ding, Hongzhao Chen, Jing Lan +12Graph SSLPhysics-Informed ML

    Department of Health Technology and Informatics, Hong Kong Polytechnic University, Hong Kong SAR, China · University of Liverpool, Liverpool, United Kingdom · Shanghai Jiao Tong University, Shanghai, China +1

  22. Implementations of Quantum and Classical Topology-Aligned Architectures for Molecular Property Prediction

    Jul 15, 2026James T. Pegg, Hubert Okadome Valencia, Ronin WuGraph Neural NetworksVariational Quantum Circuits

    QunaSys Europe Copenhagen, Denmark · QunaSys Inc. Tokyo, Japan

  23. Improving Molecular Property Prediction in Small Language Models Using Graph-based Tools

    Jul 14, 2026Konstantinos Bougiatiotis, Dimitrios Kelesis, Georgios PaliourasLLM PromptingSmall Language Models

    Institute of Informatics and Telecommunications, National Center for Scientific Research “Demokritos", Athens, Greece

  24. Q2SAR\mathtt{Q^2SAR}: overcoming classical bottlenecks in drug discovery via quantum multiple kernel learning

    Jul 13, 2026Mariano Caruso, Daniel Ruiz, Alejandro Giraldo +1Quantum Machine LearningMolecular Property Prediction

    UGR, Granada, Spain · UNIR, La Rioja, Spain · FIDESOL, Granada, Spain +4

  25. Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction

    Jul 13, 2026Cameron Gruich, Weichi Yao, Yixin Wang +1Evidential Deep LearningBayesian Inference

    Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109-2136, USA · Department of Statistics, University of Michigan, Ann Arbor, Michigan 48109-1107 USA

  26. Beyond Scaffold Splits: Structural-Frontier Evaluation Reveals Hidden Failures in ADMET Models

    Jul 12, 2026Jiacheng Zheng, Chang Guo, Zixuan Wang +2OOD GeneralizationMolecular Property Prediction

    Marine College, Shandong University, No. 180 West Wenhua Road, Weihai, Shandong, China · Department of Mathematics, Faculty of Mathematical & Physical Sciences, University College London, London, United Kingdom · School of Life Science and Technology, Harbin Institute of Technology, Harbin, China +1

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

    Jul 10, 2026Vilya Research, :, Pascal Sturmfels +8Molecular GenerationMolecular Property Prediction

    Vilya Research

  28. Multimodal Molecular Representation Learning with Graph Neural Networks, Deep & Cross Networks, and SMILES Embeddings

    Jul 7, 2026Qiwei Han, Chi Zhou, Ruobing Wang +1Molecular Property PredictionMultimodal Fusion

    Department of Chemistry, Duke University, Durham, NC 27708, USA · Department of Computer Science, Georgia Institute of Technology, Atlanta, GA 30332, USA

  29. AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms

    Jul 3, 2026Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang +5Free Energy CalculationGenerative Modeling

    Valence Labs · Recursion · UC Berkeley

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

    Jul 2, 2026Sampreeti Bhattacharya, Arkaprava RoyMolecular Property Prediction