289 citations
- Cornell UniversityUS7 papers
- Memorial Sloan Kettering Cancer CenterUS6 papers
- Asahi Kasei (Japan)JP3 papers
- University of Colorado BoulderUS3 papers
- New York UniversityUS2 papers
- Open Geospatial ConsortiumUS2 papers
- University of California, IrvineUS2 papers
- Weill Cornell MedicineUS2 papers
- Asahi Kasei Therapeutics Corporation (Japan)JP1 paper
- City College of New YorkUS1 paper
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Showing 2023Show all
3 papers · 1 filter
physics.chem-ph2023★ 48 cited
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara +11
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is in…
cs.LG2023★ 45 cited
Patchwork Learning: A Paradigm Towards Integrative Analysis across Diverse Biomedical Data Sources
Suraj Rajendran, Weishen Pan, Mert R. Sabuncu +3
Machine learning (ML) in healthcare presents numerous opportunities for enhancing patient care, population health, and healthcare providers' workflows. However, the real-world clin…
cs.LG2023★ 26 cited
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
Yuanqing Wang, Iván Pulido, Kenichiro Takaba +4
Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential…