1. Predicting Biomolecular Interactions in the Next Decade:Physics-Based Methods Meet AI-Driven Approaches
   2026/07/17 by Ruqaiya Khalil, Elena Frasnetti, Han Kurt +4 · 1 voice
   Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Protein Structure and Dynamics #Computational Drug Discovery Methods
2. The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures
   2026/07/17 by M. Hušák, F. Fňukal, J. Čejka · 1 voice
   Materials Science · Chemistry · Computer Science · #Machine Learning in Materials Science #Crystallography and molecular interactions #Computational Drug Discovery Methods
3. Evaluating generalization in protein–ligand cofolding methods
   2026/05/01 by Peter Škrinjar, Jérôme Eberhardt, Gabriel Studer +3 · 1 voice · 1 citation
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Protein Structure and Dynamics #Computational Drug Discovery Methods #Machine Learning in Materials Science
4. Multicomponent Oxicam–Metformin Salts: Toward a Strategy for Enhancing Solubility and Stability
   2026/02/21 by Estephany Muñoz-Hernández, Carolina Alarcón-Payer, Antonio Frontera +4 · 2 voices · 1 citation
   Chemistry · Computer Science · Materials Science · #Molecular Sensors and Ion Detection #Computational Drug Discovery Methods #Crystallization and Solubility Studies
5. A quantitative study of cytotoxic compounds using graph based descriptors and machine learning
   2026/01/12 by Shabbir Ahmad, Sadaf Javed, Sadia Khalid +3 · 4 voices
   Computer Science · Biochemistry, Genetics and Molecular Biology · Mathematics · #Computational Drug Discovery Methods #Machine Learning in Bioinformatics #Graph theory and applications
6. A Foundation Model for Accurate Atomistic Simulations in Drug Design
   2025/12/17 by Thomas Plé, Olivier Adjoua, Anouar Benali +4 · 1 voice · 2 citations
   Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
7. Toward Automated Physics-Based Absolute Drug Residence Time Predictions
   2025/12/09 by Zachary Smith, Davide Branduardi, Dmitry Lupyan +4 · 1 voice · 1 citation
   Computer Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Protein Degradation and Inhibitors #Protein Structure and Dynamics
8. OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
   2025/12/07 by Emily Jin, Andrei Cristian Nica, Jin, Emily +19 · 1 voice · 1 citation
   Materials Science · Chemistry · Computer Science · #Machine Learning in Materials Science #Crystallography and molecular interactions #Computational Drug Discovery Methods
9. Beyond Converging Representations A Philosophical Response on the Interpretation Risks of Scientific Foundation Models
   2025/12/03 by Sathya Edamadaka, Edamadaka, Sathya, Soojung Yang +6 · 5 voices · 5 citations
   Materials Science · Computer Science · #Machine Learning in Materials Science #Advanced Graph Neural Networks #Computational Drug Discovery Methods
10. CD-CODE 2.0: an enhanced condensate knowledgebase integrating pathobiology, condensate modulating drugs, and host–pathogen interactions
    2025/11/08 by Ksenia Kuznetsova, Maxim Scheremetjew, Jialin Yin +19 · 1 voice · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Bioinformatics and Genomic Networks #Computational Drug Discovery Methods #SARS-CoV-2 detection and testing
11. Strategies for community-sourced biocuration in bioinformatics: a case study on MIBiG 4.0
    2025/11/01 by Kai Blin, Catarina Loureiro, Nico L L Louwen +10 · 1 voice · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Genomics and Phylogenetic Studies #Bioinformatics and Genomic Networks #Computational Drug Discovery Methods
12. Assessment of Nucleic Acid Structure Prediction in <scp>CASP16</scp>
    2025/10/30 by Rachael C. Kretsch, Alissa M. Hummer, Shujun He +6 · 1 voice · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Computational Drug Discovery Methods #Machine Learning in Bioinformatics #Protein Structure and Dynamics
13. POLYT5: an encoder-decoder foundation chemical language model for generative polymer design
    2025/10/21 by Harikrishna Sahu, Sahu, Harikrishna, Wei Xiong +8 · 1 citation
    Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Advanced Graph Neural Networks
14. Triangle Multiplication Is All You Need For Biomolecular Structure Representations
    2025/10/21 by Jeffrey Ouyang-Zhang, Ouyang-Zhang, Jeffrey, P. Thirusakthi Murugan +17 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · #Protein Structure and Dynamics #Computational Drug Discovery Methods #Machine Learning in Bioinformatics
15. Computational Approaches for Pathway‐Centric Analysis of Protein Post‐Translational Modifications
    2025/10/18 by Julian Müller, Bernhard Küster, Matthew The · 1 voice · 3 citations
    Medicine · Computer Science · Biochemistry, Genetics and Molecular Biology · #Microbial Natural Products and Biosynthesis #Computational Drug Discovery Methods #Bioinformatics and Genomic Networks
16. Optimizing Cross-Domain Transfer for Universal Machine Learning Interatomic Potentials
    2025/10/13 by Jaesun Kim, Kim, Jaesun, Yutack Park +22 · 3 citations
    Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Inorganic Chemistry and Materials
17. Multiscale proteomic modeling reveals protein networks driving Alzheimer’s disease pathogenesis
    2025/09/25 by Erming Wang, Kaiwen Yu, Jiqing Cao +31 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Medicine · Computer Science · #Bioinformatics and Genomic Networks #Alzheimer's disease research and treatments #Computational Drug Discovery Methods
18. Bayesian Neural Networks versus deep ensembles for uncertainty quantification in machine learning interatomic potentials
    2025/09/23 by Riccardo Farris, Farris, Riccardo, Emanuele Telari +7 · 2 citations
    Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Model Reduction and Neural Networks
19. Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery
    2025/09/11 by Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez +8 · 1 voice · 4 citations
    Computer Science · Materials Science · Mathematics · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Statistical Methods in Clinical Trials
20. Chemical Space Exploration with Artificial “Mindless” Molecules
    2025/09/02 by Thomas Gasevic, Marcel Müller, Jonathan Schöps +4 · 1 voice · 2 citations
    Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Crystallography and molecular interactions
21. Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields
    2025/08/31 by Adil Kabylda, J. Thorben Frank, Sergio Suarez Dou +6 · 1 voice · 5 citations
    Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Protein Structure and Dynamics #Computational Drug Discovery Methods
22. An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
    2025/08/19 by Ying Chen, Christoph Bannwarth · 1 voice · 1 citation
    Chemical Engineering · Computer Science · Materials Science · #Catalysis and Oxidation Reactions #Computational Drug Discovery Methods #Machine Learning in Materials Science
23. Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications
    2025/08/09 by P.P. Kobchikova, Kobchikova P. P., Bakirov B. A. +6 · 1 voice · 1 citation
    Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
24. MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
    2025/08/04 by Guojiang Zhao, Zixiang Lu, Zhao, Guojiang +27 · 3 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Computation and Language (cs.CL) #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
25. FGBench: A Dataset and Benchmark for Molecular Property Reasoning at Functional Group-Level in Large Language Models
    2025/08/01 by Xuan Liu, Liu, Xuan, Siru Ouyang +7 · 2 citations
    Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Advanced Graph Neural Networks
26. The rise of agents: Computational chemistry is ready for (R)evolution
    2025/07/30 by Alán Aspuru‐Guzik, Alán Aspuru-Guzik, Varinia Bernales · 1 voice · 2 citations
    Materials Science · Computer Science · Decision Sciences · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Scientific Computing and Data Management
27. Structural and thermodynamic classification of amyloid polymorphs
    2025/07/28 by Jack P. Connor, Sheena E. Radford, David J. Brockwell · 1 voice · 4 citations
    Biochemistry, Genetics and Molecular Biology · Computer Science · Medicine · #Alzheimer's disease research and treatments #Computational Drug Discovery Methods #Protein Structure and Dynamics
28. Molecular recording of cellular protein kinase activity with chemical labeling
    2025/07/10 by De‐en Sun, Siu Wang Ng, Yu Zheng +12 · 1 voice · 1 citation
    Computer Science · Biochemistry, Genetics and Molecular Biology · Chemistry · #Computational Drug Discovery Methods #Biotin and Related Studies #Click Chemistry and Applications
29. DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
    2025/07/09 by Rong Yu, Wang, Liang, Rong, Yu +16 · 3 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Engineering #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Finance #Machine Learning (cs.LG) #Machine Learning in Materials Science #Molecular Networks (q-bio.MN) #and Science (cs.CE)
30. Discovery of the Clinical Candidate <b>S-892216</b> : A Second-Generation of SARS-CoV-2 3CL Protease Inhibitorfor Treating COVID-19
    2025/07/05 by Yuto Unoh, Keiichiro Hirai, Shota Uehara +19 · 1 voice · 2 citations
    Chemistry · Computer Science · Medicine · #Computational Drug Discovery Methods #SARS-CoV-2 and COVID-19 Research #Synthesis and biological activity

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