Molecular Property Prediction

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

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  1. A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era

    Apr 17, 2026Zongru Li, Xingsheng Chen, Honggang Wen +8Molecular Property PredictionMolecular Representation Learning

    The University of Hong Kong, Hong Kong SAR · Nanyang Technological University, Singapore · University of Cambridge, United Kingdom +4

  2. Tabular foundation models for in-context prediction of molecular properties

    Apr 17, 2026Karim K. Ben Hicham, Jan G. Rittig, Martin Grohe +1Tabular Foundation ModelsMolecular Property Prediction

    RWTH Aachen University, Process Systems Engineering (AVT.SVT), Aachen, Germany. · Lehrstuhl Informatik 7, RWTH Aachen University, Aachen, Germany. · JARA-CSD, Aachen, Germany. +1

  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 +4LLM EvaluationKnowledge Conflicts in Language Models

    Institute for Continuum and Material Mechanics, Technical University of Hamburg, Eißendorfer Straße, 21073 Hamburg, Germany · Institute of Material Systems Modeling, Helmholtz-Zentrum Hereon, Max-Planck-Straße, 21502 Geesthacht, GermanyJun · Institute of Surface Science, Helmholtz-Zentrum Hereon, Max-Planck-Straße, 215022026 Geesthacht, Germany +2

  4. A Multitask Large Reasoning Model for Molecular Science

    Mar 13, 2026Pengfei Liu, Shuang Ge, Xiaobo Wang +6Scientific ReasoningMulti-Task Learning

    Guangzhou Key Laboratory of Forensic Multi-Omics for Precision Identification, Southern Medical University, Guangzhou, Guangdong, 510515, China · Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen, Guangdong 518000, China · Guangdong Provincial Key Laboratory of Psychoactive Substances Monitoring and Safety, Anti-Drug Technology Center of Guangdong Province (National Anti-Drug Laboratory Guangdong Regional Center), Guangzhou, 510230, China +4

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

    Mar 3, 2026Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov +17Molecular OptimizationMolecular Property Prediction

    Insilico Medicine · Liquid AI

  6. DuaDeep-SeqAffinity: Dual-Branch Deep Learning for Tri-Stream Sequence-Based Antibody--Antigen Affinity Prediction

    Dec 26, 2025Aicha Boutorh, Soumia Bouyahiaoui, Manel Kara Laouar +3Hybrid CNN-Transformer ArchitecturesMolecular Property Prediction

    National School of Artificial Intelligence (ENSIA) Sidi Abdallah Campus, Algiers, Algeria · Lamine Debaghine University Hospital Center, CHU Bab El Oued, Algiers, Algeria

  7. Freeze, Diffuse, Decode: Task-Aware Adaptation of Transformer Embeddings for Antimicrobial Peptide Design

    Nov 28, 2025Pankhil Gawade, Adam Izdebski, Myriam Lizotte +4Representation LearningGeometric Representation Learning

    Institute of AI for Health, Helmholtz Munich · School of Computation, Information and Technology, Technical University of Munich · Mila - Quebec AI institute; Univ. de Montreal +3

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

    Jul 4, 2025Zanyu Shi, Yang Wang, Pathum M. Weerawarna +4Protein-Ligand Binding Affinity PredictionMolecular Property Prediction

    Department of Biostatistics & Health Data Science, Indiana University Fairbanks School of Public Health, Indianapolis, 46202 IN, USA. · Department of Computer Science, Luddy School of Informatics, Computing, and Engineering, Indiana University Bloomington, Bloomington, 47405 IN, USA. · Division of Clinical Pharmacology, Indiana University School of Medicine, Indianapolis, 46202 IN, USA. +2

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

    Jul 3, 2025Asal Mehradfar, Mohammad Shahab Sepehri, Jose Miguel Hernandez-Lobato +4Graph Representation LearningMolecular Property Prediction

    Department of Electrical and Computer Engineering, University of Southern California, Los Angeles, CA · Department of Engineering, University of Cambridge, Cambridge, UK · Pharmaceutical Sciences Division, School of Pharmacy, University of Wisconsin-Madison, Madison, WI +1

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

    May 3, 2025Evan R. Antoniuk, Shehtab Zaman, Tal Ben-Nun +10OOD GeneralizationMolecular Property Prediction

    Lawrence Livermore National Laboratory, Livermore, CA · Binghamton University, Binghamton, NY

  11. GenShin: Guiding Rational Liposome Design by Ranking Liposomal Protein Corona through a Docking-Pose-Free GNN

    Mar 16, 2025Pingfei Zhu, Hongyi Liu, Xueyan Liu +2Graph Neural NetworksMaterials Science

    Key Laboratory of symbolic Computation and Knowledge Engineering of ministry of education, Jilin University, Qianjin Street 2699, Changchun, Jilin Province, 130012, China · State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Xue Yuan Road 38, Beijing 100191, China

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

    Jan 3, 2025Evan R. Antoniuk, Peggy Li, Nathan Keilbart +3Molecular OptimizationOOD Generalization

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

    Date pendingMingkang Liu, Huize Yu, Lei ShenQuantum ChemistryMaterials Science

    Department of Mechanical Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117575, Singapore · National University of Singapore (Chongqing) Research Institute, Chongqing 401120, China · National University of Singapore Guangzhou Research Translation and Innovation Institute, Guangzhou, Guangdong 510700, China