Search Results - "Modee, Rohit"

MeGen - generation of gallium metal clusters using reinforcement learning by Modee, Rohit, Verma, Ashwini, Joshi, Kavita, Deva Priyakumar, U

“…Abstract The generation of low-energy 3D structures of metal clusters depends on the efficiency of the search algorithm and the accuracy of inter-atomic…”
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PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications by Korlepara, Divya B., Vasavi, C. S., Jeurkar, Shruti, Pal, Pradeep Kumar, Roy, Subhajit, Mehta, Sarvesh, Sharma, Shubham, Kumar, Vishal, Muvva, Charuvaka, Sridharan, Bhuvanesh, Garg, Akshit, Modee, Rohit, Bhati, Agastya P., Nayar, Divya, Priyakumar, U. Deva

“…Computational methods and recently modern machine learning methods have played a key role in structure-based drug design. Though several benchmarking datasets…”
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MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning by Modee, Rohit, Mehta, Sarvesh, Laghuvarapu, Siddhartha, Priyakumar, U. Deva

“…Most optimization problems require the user to select an algorithm and, to some extent, also tune it for better performance. Although intuition and knowledge…”
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Deep reinforcement learning in chemistry: A review by Sridharan, Bhuvanesh, Sinha, Animesh, Bardhan, Jai, Modee, Rohit, Ehara, Masahiro, Priyakumar, U Deva

“…Reinforcement learning (RL) has been applied to various domains in computational chemistry and has found wide-spread success. In this review, we first motivate…”
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Benchmark study on deep neural network potentials for small organic molecules by Modee, Rohit, Laghuvarapu, Siddhartha, Priyakumar, U. Deva

“…There has been tremendous advancement in machine learning (ML) applications in computational chemistry, particularly in neural network potentials (NNP). NNPs…”
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