Neeraj Kumar

发表

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

James B. Brown, Daniel A. Jacobson, M. Head, 2021, ICLR.

Machine intelligence-driven framework for optimized hit selection in virtual screening

V. Acharya, Neeraj Kumar, Vishal Acharya, 2022, Journal of Cheminformatics.

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery pdf

Thomas S. Brettin, Peter Nugent, Rick L. Stevens, 2021, ICLR.

Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors

S. Raugei, J. Laureanti, Neeraj Kumar, 2022, Scientific Reports.

Revealing the Formation Energy - Exfoliation Energy - Structure Correlation of MAB Phases using Machine Learning and DFT.

E. M. D. Siriwardane, D. Çakır, Neeraj Kumar, 2020, ACS applied materials & interfaces.

Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions

C. Henry, L. McCue, Dennis G. Thomas, 2021, ACS omega.

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

M. Head, G. Phillips, Qiu Zhang, 2023, J. Chem. Inf. Model..

Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction

G. Panapitiya, Neeraj Kumar, R. Varikoti, 2022, arXiv.org.

Machine Learning Screening of Metal-Ion Battery Electrode Materials.

Jesse Eickholt, V. Barone, B. Ozdemir, 2021, ACS applied materials & interfaces.

3D-Scaffold: Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

James B. Brown, Rhema M. James, Neeraj Kumar, 2021, bioRxiv.

Decoding the protein–ligand interactions using parallel graph neural networks pdf

Jenna A. Bilbrey, Neeraj Kumar, Carter Knutson, 2021, Scientific Reports.

Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates pdf

Sutanay Choudhury, Jenna A. Bilbrey, Logan Ward, 2021, ArXiv.

Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19 pdf

Sutanay Choudhury, Jenna A. Bilbrey, Ganesh Sivaraman, 2021, ArXiv.

Deep Learning Coordinate-Free Quantum Chemistry.

Matthew K. Matlock, N. Dang, G. Hutchison, 2021, The journal of physical chemistry. A.

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Neeraj Kumar, R. P. Joshi, 2021, Molecules.

Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective pdf

Neeraj Kumar, Rajendra P. Joshi, Neeraj Kumar, 2021, ArXiv.

Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties

K. Luebke, J. Malerich, Neeraj Kumar, 2023, J. Chem. Inf. Model..

Co-design Center for Exascale Machine Learning Technologies (ExaLearn)

Satoshi Matsuoka, Rajeev Thakur, Shantenu Jha, 2021, Int. J. High Perform. Comput. Appl..

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease

Mowei Zhou, Neeraj Kumar, Katherine J. Schultz, 2023, Journal of Computer-Aided Molecular Design.

Discovery of novel PARP-1 inhibitors using tandem in silico studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Virendra Nath, Neeraj Kumar, Aayushi Bhatnagar, 2023, Journal of Biomolecular Structure and Dynamics.

3D-Scaffold: Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

N. Gebauer, Rhema M. James, Neeraj Kumar, 2021, bioRxiv.

De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning

Neeraj Kumar, Carter Knutson, Mridula Bontha, 2022, ArXiv.

GMG-NCDVAE: Guided de novo Molecule Generation using NLP Techniques and Constrained Diverse Variational Autoencoder

Arun Singh Bhadwal, Neeraj Kumar, K. Kumar, 2023, ACM Transactions on Asian and Low-Resource Language Information Processing.

Scaffold-Based Multi-Objective Drug Candidate Optimization

Neeraj Kumar, Agustin Kruel, Andrew D. McNaughton, 2022, arXiv.org.