ParticleGrid: Enabling Deep Learning using 3D Representation of Materials. - Shehtab Zaman; Ethan Ferguson; Cécile Pereira; Denis Akhiyarov; Mauricio Araya-Polo; Kenneth Chiu (e-Science, 2022)

STRIDE: Structure-guided Generation for Inverse Design of Molecules. - Shehtab Zaman; Denis Akhiyarov; Mauricio Araya-Polo; Kenneth Chiu (CoRR, 2023)

Distributed Reinforcement Learning for Molecular Design: Antioxidant case. - Huanyi Qin; Denis Akhiyarov; Sophie Loehlé; Kenneth Chiu; Mauricio Araya-Polo (CoRR, 2023)