pysimm: A python package for simulation of molecular systems. - Michael E. Fortunato; Coray M. Colina (SoftwareX, 2017)

Update 0.2 to "pysimm: A python package for simulation of molecular systems". - Alexander G. Demidov; Michael E. Fortunato; Coray M. Colina (SoftwareX, 2018)

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. - Michael E. Fortunato; Connor W. Coley; Brian C. Barnes; Klavs F. Jensen (J. Chem. Inf. Model., 2020)

Update 1.1 to "pysimm: A python package for simulation of molecular systems", (PII: S2352711016300395). - Alexander G. Demidov; B. Lakshitha A. Perera; Michael E. Fortunato; Sibo Lin; Coray M. Colina (SoftwareX, 2021)

Predicting In Vivo Compound Brain Penetration Using Multi-task Graph Neural Networks. - Seid Hamzic; Richard A. Lewis; Sandrine Desrayaud; Cihan Soylu; Mike Fortunato; Grégori Gerebtzoff; Raquel Rodríguez-Pérez (J. Chem. Inf. Model., 2022)

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases. - Krzysztof Maziarz; Guoqing Liu; Hubert Misztela; Aleksei Kornev; Piotr Gainski; Holger Hoefling; Mike Fortunato; Rishi Gupta; Marwin H. S. Segler (CoRR, 2024)

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. - Aaron D. Danilack; Callum J. Dickson; Cihan Soylu; Mike Fortunato; Stephane Rodde; Hagen Münkler; Viktor Hornak; José S. Duca (J. Comput. Aided Mol. Des., 2024)

ASKCOS: an open source software suite for synthesis planning. - Zhengkai Tu; Sourabh J. Choure; Mun Hong Fong; Jihye Roh; Itai Levin; Kevin Yu; Joonyoung F. Joung; Nathan Morgan; Shih-Cheng Li; Xiaoqi Sun; Huiqian Lin; Mark Murnin; et al. (CoRR, 2025)