Peter Eastman
- The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
2025/05/13 by Daniel S. Levine, Levine, Daniel S., Muhammed Shuaibi +43 · 6 voices · 26 citations
#physics.chem-ph
- OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
2017/07/26 by Peter Eastman, Jason Swails, John D. Chodera +10 · 1 voice · 51 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Advanced NMR Techniques and Applications #Protein Structure and Dynamics #Quantum, superfluid, helium dynamics
- SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
2022/09/21 by Peter Eastman, Eastman, Peter, Pavan Kumar Behara +21 · 33 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #Chemical Synthesis and Analysis #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science #Protein Structure and Dynamics
- OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
2023/12/28 by Peter Eastman, Raimondas Galvelis, Raúl P. Peláez +22 · 1 voice · 20 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · #Enzyme Structure and Function #Machine Learning in Materials Science #Protein Structure and Dynamics
- OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
2023/10/04 by Peter Eastman, Raimondas Galvelis, Eastman, Peter +44 · 19 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Decision Sciences · #Machine Learning in Materials Science #Protein Structure and Dynamics #Scientific Computing and Data Management
- Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
2024/06/18 by Peter Eastman, Eastman, Peter, Benjamin P. Pritchard +5 · 10 citations
Biochemistry, Genetics and Molecular Biology · #Bioinformatics and Genomic Networks
- NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
2022/01/20 by Raimondas Galvelis, Alejandro Varela‐Rial, Galvelis, Raimondas +13 · 5 citations
Biochemistry, Genetics and Molecular Biology · Engineering · Materials Science · #Biological Physics (physics.bio-ph) #Biomolecules (q-bio.BM) #Computational Physics (physics.comp-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Fuel Cells and Related Materials #Machine Learning (cs.LG) #Machine Learning in Materials Science #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 · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics