Chemically interpretable graph interaction network for prediction of pharmacokinetic properties of drug-like molecules Y Pathak, S Laghuvarapu, S Mehta, UD Priyakumar Proceedings of the AAAI Conference on Artificial Intelligence 34 (01), 873-880, 2020 | 43 | 2020 |
Memes: Machine learning framework for enhanced molecular screening S Mehta, S Laghuvarapu, Y Pathak, A Sethi, M Alvala, UD Priyakumar Chemical science 12 (35), 11710-11721, 2021 | 34 | 2021 |
Learning atomic interactions through solvation free energy prediction using graph neural networks Y Pathak, S Mehta, UD Priyakumar Journal of Chemical Information and Modeling 61 (2), 689-698, 2021 | 27 | 2021 |
Deep reinforcement learning for molecular inverse problem of nuclear magnetic resonance spectra to molecular structure B Sridharan, S Mehta, Y Pathak, UD Priyakumar The Journal of Physical Chemistry Letters 13 (22), 4924-4933, 2022 | 12 | 2022 |
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications DNUDP Divya B. Korlepara, C. S. Vasavi, Shruti Jeurkar, Pradeep Kumar Pal ... Scientific Data 9, 2022 | 11 | 2022 |
MO-MEMES: A method for accelerating virtual screening using multi-objective Bayesian optimization S Mehta, M Goel, U Priyakumar Frontiers in Medicine 9, 916481, 2022 | 3 | 2022 |
DeepSPInN-multimodal Deep learning for molecular Structure Prediction from Infrared and NMR spectra S Devata, B Sridharan, S Mehta, Y Pathak, S Laghuvarapu, G Varma, ... | 1 | 2023 |
Spectra to Structure: Deep Reinforcement Learning for Molecular Inverse Problem B Sridharan, S Mehta, Y Pathak, UD Priyakumar | 1 | 2021 |
VisDrone-DET2020: The Vision Meets Drone Object Detection in Image Challenge Results Computer Vision -- ECCV 2020 Workshops, 692--712, 2020 | 1* | 2020 |
DeepSPInN-Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra S Devata, B Sridharan, S Mehta, Y Pathak, S Laghuvarapu, G Varma, ... Digital Discovery, 2024 | | 2024 |
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning R Modee, S Mehta, S Laghuvarapu, UD Priyakumar The Journal of Physical Chemistry B 127 (48), 10295-10303, 2023 | | 2023 |
System and method for exploring chemical space during molecular design using a machine learning model UD Priyakumar, S Mehta, S Laghuvarapu, Y Pathak US Patent App. 17/526,712, 2022 | | 2022 |
Supplementary Information for: PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications DB Korlepara, CS Vasavi, S Jeurkar, PK Pal, S Roy, S Mehta, S Sharma, ... | | |