Grad DFT: a software library for machine learning enhanced density functional theory. - Pablo A. M. Casares; Jack S. Baker; Matija Medvidovic; Roberto dos Reis; Juan Miguel Arrazola (CoRR, 2023)

Quantum simulation of battery materials using ionic pseudopotentials. - Modjtaba Shokrian Zini; Alain Delgado; Roberto dos Reis; Pablo Antonio Moreno Casares; Jonathan E. Mueller; Arne-Christian Voigt; Juan Miguel Arrazola (Quantum, 2023)

Automated Nanoparticle Image Processing Pipeline for AI-Driven Materials Characterization. - Alexandra L. Day; Carolin B. Wahl; Roberto dos Reis; Wei-keng Liao; Vinayak P. Dravid; Alok N. Choudhary; Ankit Agrawal 001 (CIKM, 2024)

Towards Space Group Determination from EBSD Patterns: The Role of Deep Learning and High-throughput Dynamical Simulations. - Alfred Yan; Muhammed Nur Talha Kilic; Gert Nolze; Ankit Agrawal 001; Alok N. Choudhary; Roberto dos Reis; Vinayak P. Dravid (CoRR, 2025)