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Siddhartha Laghuvarapu
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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
422020
Band nn: A deep learning framework for energy prediction and geometry optimization of organic small molecules
S Laghuvarapu, Y Pathak, UD Priyakumar
Journal of computational chemistry 41 (8), 790-799, 2020
352020
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
332021
MoleGuLAR: molecule generation using reinforcement learning with alternating rewards
M Goel, S Raghunathan, S Laghuvarapu, UD Priyakumar
Journal of Chemical Information and Modeling 61 (12), 5815-5826, 2021
312021
Benchmark study on deep neural network potentials for small organic molecules
R Modee, S Laghuvarapu, UD Priyakumar
Journal of Computational Chemistry 43 (5), 308-318, 2022
32022
Enhanced Sampling of Chemical Space for High Throughput Screening Applications using Machine Learning
S Mehta, S Laghuvarapu, Y Pathak, A Sethi, M Alvala, UD Priyakumar
32021
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, ...
12023
CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift
S Laghuvarapu, Z Lin, J Sun
Advances in Neural Information Processing Systems 36, 2024
2024
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, ...
2024
Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines
K Viswanathan, M Goel, S Laghuvarapu, G Varma, UD Priyakumar
Scientific Reports 13 (1), 21069, 2023
2023
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
Conformal Drug Property Prediction with Density Estimation under Covariate Shift
S Laghuvarapu, Z Lin, J Sun
arXiv preprint arXiv:2310.12033, 2023
2023
Molecular De Novo Design through Transformer-based Reinforcement Learning
T Feng, P Xu, T Fu, S Laghuvarapu, J Sun
arXiv preprint arXiv:2310.05365, 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
Deep learning for Prediction of Molecular Properties and Drug Interactions
S Laghuvarapu
International Institute of Information Technology Hyderabad, 2020
2020
Supplementary Information for MoleGuLaR: Molecule Generation using Reinforcement Learning with Alternating Rewards
M Goel, S Raghunathan, S Laghuvarapu, U Deva
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Articles 1–16