De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning. - Andrew D. McNaughton; Mridula S. Bontha; Carter R. Knutson; Jenna A. Pope; Neeraj Kumar (CoRR, 2022)

Scaffold-Based Multi-Objective Drug Candidate Optimization. - Agustin Kruel; Andrew D. McNaughton; Neeraj Kumar (CoRR, 2023)

Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. - Andrew D. McNaughton; Rajendra P. Joshi; Carter R. Knutson; Fnu Anubhav; Kevin J. Luebke; Jeremiah P. Malerich; Peter B. Madrid; Neeraj Kumar (J. Chem. Inf. Model., 2023)

CACTUS: Chemistry Agent Connecting Tool-Usage to Science. - Andrew D. McNaughton; Gautham Ramalaxmi; Agustin Kruel; Carter R. Knutson; Rohith Anand Varikoti; Neeraj Kumar (CoRR, 2024)

Assessing Reusability of Deep Learning-Based Monotherapy Drug Response Prediction Models Trained with Omics Data. - Jamie C. Overbeek; Alexander Partin; Thomas S. Brettin; Nicholas Chia; Oleksandr Narykov; Priyanka Vasanthakumari; Andreas Wilke; Yitan Zhu; Austin Clyde; Sara Jones; Rohan Gnanaolivu; Yuanhang Liu; et al. (CoRR, 2024)