Neural Network Guided Tree-Search Policies for Synthesis Planning. - Amol Thakkar; Esben Jannik Bjerrum; Ola Engkvist; Jean-Louis Reymond (ICANN (Workshop), 2019)

Molecular representations in AI-driven drug discovery: a review and practical guide. - Laurianne David; Amol Thakkar; Rocío Mercado; Ola Engkvist (J. Cheminformatics, 2020)

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. - Samuel Genheden; Amol Thakkar; Veronika Chadimová; Jean-Louis Reymond; Ola Engkvist; Esben Jannik Bjerrum (J. Cheminformatics, 2020)

Artificial applicability labels for improving policies in retrosynthesis prediction. - Esben Jannik Bjerrum; Amol Thakkar; Ola Engkvist (Mach. Learn. Sci. Technol., 2021)

Standardizing chemical compounds with language models. - Miruna T. Cretu; Alessandra Toniato; Amol Thakkar; Amin A Debabeche; Teodoro Laino; Alain C. Vaucher (Mach. Learn. Sci. Technol., 2023)