Akshaya Kumar Das

1. NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
   2021/08/06 by Mojtaba Haghighatlari, Haghighatlari, Mojtaba, Jie Li +28 · 17 citations
   Chemistry · Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Various Chemistry Research Topics #physics.chem-ph
2. Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis
   2019/05/19 by A. K. Das, Akshaya Kumar Das, Das, A. K. +18 · 1 citation
   Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #physics.chem-ph
3. Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions
   2018/02/28 by Maurus Schmid, Akshaya Kumar Das, Clark R. Landis +1 · 1 citation
   Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Mass Spectrometry Techniques and Applications
4. A benchmark dataset for Hydrogen Combustion
   2022/05/17 by Xingyi Guan, Akshaya Kumar Das, Christopher J. Stein +10 · 1 citation
   Materials Science · Physics and Astronomy · Chemistry · #Machine Learning in Materials Science #Advanced Chemical Physics Studies #Crystallography and molecular interactions #Potential energy surface #Combustion #Ab initio #Benchmark (surveying) #Hydrogen #Reaction coordinate #Chemistry #Potential energy #Density functional theory #Computer science #Statistical physics #Computational chemistry #Physics #Atomic physics #Physical chemistry