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Scientific Reports|November 29, 2023
Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelinesKarthik Viswanathan, Manan Goel, Siddhartha Laghuvarapu, et al.Journal of Chemical Information and Modeling|December 6, 2021
MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating RewardsManan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, et al.Journal of Computational Chemistry|December 6, 2021
Benchmark study on deep neural network potentials for small organic moleculesRohit Modee, Siddhartha Laghuvarapu, U Deva PriyakumarJournal of Computational Chemistry|December 18, 2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small MoleculesSiddhartha Laghuvarapu, Yashaswi Pathak, U Deva PriyakumarThe Journal of Physical Chemistry. B|November 28, 2023
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement LearningRohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, et al.Frontiers in Medicine|October 10, 2022
MO-MEMES: A method for accelerating virtual screening using multi-objective Bayesian optimizationSarvesh Mehta, Manan Goel, U Deva PriyakumarChemical Communications (Cambridge, England)|April 13, 2022
Modern machine learning for tackling inverse problems in chemistry: molecular design to realizationBhuvanesh Sridharan, Manan Goel, U Deva PriyakumarChemical Science|October 18, 2021
MEMES: Machine learning framework for Enhanced MolEcular ScreeningSarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, et al.Physical Chemistry Chemical Physics : PCCP|November 18, 2020
Deep learning enabled inorganic material generatorYashaswi Pathak, Karandeep Singh Juneja, Girish Varma, et al.Physical Chemistry Chemical Physics : PCCP|September 16, 2025
Leveraging high-spin DFT features for prediction of spin state gaps in 3d transition metal complexesAnuj Kumar Ray, Sandeep Nagar, Girish Varma, et al.Pageof 17