Siddhartha Laghuvarapu

University of Illinois Urbana-Champaign — United States

Computer Science · Physical Sciences

9h-index241citations26works4.52yr avg
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Research Topics

Computational Drug Discovery Methods(24), Machine Learning in Materials Science(17), Analytical Chemistry and Chromatography(5), Pharmacogenetics and Drug Metabolism(4), Chemical Synthesis and Analysis(4)

Publications26 total

Vision Language Model is NOT All You Need: Augmentation Strategies for Molecule Language Models
2024· 1 citedOpen Access
DeepSPInN - Deep reinforcement learning for molecular Structure Prediction from Infrared and 13C NMR spectra
2024· 2 citedOpen Access
GraphDDI: Graph Neural Network for Prediction of Drug-Drug Interaction
Lecture notes in computer science·2024· 2 cited
DeepSPInN – deep reinforcement learning for molecular structure prediction from infrared and <sup>13</sup> C NMR spectra
Digital Discovery·2024· 13 citedOpen Access
Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines
Scientific Reports·2023· 1 citedOpen Access
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning
The Journal of Physical Chemistry B·2023· 9 cited
DeepSPInN - multimodal Deep learning for molecular Structure Prediction from Infrared and NMR spectra
2023· 1 citedOpen Access
Conformal Drug Property Prediction with Density Estimation under Covariate Shift
arXiv (Cornell University)·2023· 1 citedOpen Access
Molecular De Novo Design through Transformer-based Reinforcement Learning
arXiv (Cornell University)·2023Open Access
MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning
2023· 1 citedOpen Access
Benchmark study on deep neural network potentials for small organic molecules
Journal of Computational Chemistry·2021· 9 cited
MoleGuLAR: Molecule Generation Using Reinforcement Learning with Alternating Rewards
Journal of Chemical Information and Modeling·2021· 42 cited
MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards
2021· 9 citedOpen Access
MoleGuLAR: Molecule Generation using Reinforcement Learning with Alternating Rewards
2021· 7 citedOpen Access
MEMES: Machine learning framework for Enhanced MolEcular Screening
2021Open Access
MEMES: Machine learning framework for Enhanced MolEcular Screening
2021Open Access
Enhanced Sampling of Chemical Space for High Throughput Screening Applications using Machine Learning
2021· 4 citedOpen Access
Enhanced Sampling of Chemical Space for High Throughput Screening Applications using Machine Learning
2021· 3 citedOpen Access
MEMES: Machine learning framework for Enhanced MolEcular Screening
Chemical Science·2021· 38 citedOpen Access
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules
Proceedings of the AAAI Conference on Artificial Intelligence·2020· 36 citedOpen Access
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Frequent Co-authors

U. Deva Priyakumar(21), Sarvesh Mehta(14), Yashaswi Pathak(11), Aaftaab Sethi(5), Girish Varma(4), Yashaswi Pathak(4), Shampa Raghunathan(3), Mallika Alvala(3), Sriram Devata(3), Bhuvanesh Sridharan(3), Rohit Modee(3), Jimeng Sun(3), Manan Goel(2), Manan Goel(2), Mallika Alvala(2), Deva Priyakumar(2), Suyash Gupta(1), Namkyeong Lee(1), Chanyoung Park(1), Karthik Viswanathan(1)