Daniel J. Cole
- MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules
2023/12/23 by Dávid Péter Kovács, J. Harry Moore, Kovács, Dávid Péter +20 · 1 voice · 49 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics #physics.chem-ph
- The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling
2024/07/11 by Lily Wang, Pavan Kumar Behara, Matthew W. Thompson +7 · 1 voice · 5 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · #Machine Learning in Materials Science #Mass Spectrometry Techniques and Applications #Protein Structure and Dynamics
- On the design space between molecular mechanics and machine learning force fields
2025/04/02 by Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14 · 1 voice · 5 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease
2025/01/01 by Ben Cree, M. Bieniek, Siddique Amin +2 · 1 voice · 1 citation
Biochemistry, Genetics and Molecular Biology · Computer Science · #Chemical Synthesis and Analysis #Computational Drug Discovery Methods #Receptor Mechanisms and Signaling