U. Deva Priyakumar

International Institute of Information Technology — India

Computer Science · Physical Sciences

37h-index5.0kcitations258works3.62yr avg
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Research Topics

Computational Drug Discovery Methods(65), Protein Structure and Dynamics(48), Machine Learning in Materials Science(45), X-ray Diffraction in Crystallography(36), Crystallization and Solubility Studies(34)

Publications258 total

Towards self-driving/autonomous material discovery lab
Journal of Chemical Sciences·2025· 1 cited
BenchIDPs: Evaluation of Conformational Preferences Molecular Mechanics and Solvent Interactions of IDPs across popular Force Fields and Water Models
2025Open Access
Author response for "Leveraging high-spin DFT features for prediction of spin state gaps in 3d transition metal complexes"
2025
Wearable bioelectrical impedance analyzer for estimation and monitoring of thoracic fluid
2025
Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters
2025Open Access
Theoretical Investigation of the Stabilities and Reactivities of AumCun${\rm Au}_m{\rm Cu}_n$ Metallic Clusters ( <i>m</i> + <i>n</i> = 13)
Chemistry - An Asian Journal·2025Open Access
Kinetic vs Thermodynamic Controlled Promiscuous Biocatalytic Asymmetric Henry Reaction in Diastereocomplementary Synthesis of β-Nitroalcohols
ACS Catalysis·2025· 3 cited
Thoracic Fluid Measurements by Bioimpedance: A Comprehensive Survey
arXiv (Cornell University)·2025Open Access
Leveraging High-Spin DFT Features for Prediction of Spin State Gaps in 3d Transition Metal Complexes
2025Open Access
Modern machine learning methods for protein property prediction
Current Opinion in Structural Biology·2025· 6 citedOpen Access
Leveraging high-spin DFT features for prediction of spin state gaps in 3d transition metal complexes
Physical Chemistry Chemical Physics·2025· 1 cited
Dissecting errors in machine learning for retrosynthesis: a granular metric framework and a transformer-based model for more informative predictions
Digital Discovery·2025· 1 citedOpen Access
Comparative study of the Catalytic Activity of Gold and Copper nanoclusters on Benzyl Alcohol oxidation to Benzaldehyde using Density Functional Theory
2024Open Access
Density functional theory investigation of Stability and Reactivity in Au-Cu nanoclusters of type AumCun (m+n=13)
2024Open Access
Generative artificial intelligence for small molecule drug design
Current Opinion in Biotechnology·2024· 19 cited
Author Correction: PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
Scientific Data·2024· 1 citedOpen Access
Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions
2024Open Access
Self-Supervised Modality-Agnostic Pre-Training of Swin Transformers
2024· 1 cited
Self-Supervised Modality-Agnostic Pre-Training of Swin Transformers
arXiv (Cornell University)·2024Open Access
Deep reinforcement learning in chemistry: A review
Journal of Computational Chemistry·2024· 16 cited
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Frequent Co-authors

G. Narahari Sastry(15), Alexander D. MacKerell(7), Yashaswi Pathak(6), Shampa Raghunathan(5), P. K. Vinod(4), Sarvesh Mehta(4), Siddhartha Laghuvarapu(4), A. Karthikeyan(3), Suresh Gorle(3), Rishal Aggarwal(2), Chinmayee Choudhury(2), Akshit Garg(2), Masahiro Ehara(2), Paul Shapiro(2), Bhuvanesh Sridharan(2), Manan Goel(2), Shanmukh Alle(2), Viraj Bagal(1), Elizabeth J. Denning(1), Lennart Nilsson(1)