Papers Molecular geometry optimization
“Molecular geometry optimization” 태그가 달린 논문 1편 · 필터 해제
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning
2023-08-24 · ChemRxiv 2023 8
· Rohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, U. Deva Priyakumar
In this paper, we propose MolOpt, the first attempt of its kind to use Multi-Agent Reinforcement Learning (MARL) for autonomous molecular geometry optimization (MGO). Typically MGO algorithms are hand-designed, but MolOp…
3D geometryComputational chemistryMolecular geometry optimizationMulti-agent Reinforcement Learning+5
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