Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. - AkshatKumar Nigam; Robert Pollice; Gary Tom; Kjell Jorner; Luca A. Thiede; Anshul Kundaje; Alán Aspuru-Guzik (CoRR, 2022)

Reinforcement learning supercharges redox flow batteries. - Yang Cao; Cher Tian Ser; Marta Skreta; Kjell Jorner; Nathanael Kusanda; Alán Aspuru-Guzik (Nat. Mach. Intell., 2022)

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design. - AkshatKumar Nigam; Robert Pollice; Gary Tom; Kjell Jorner; John Willes; Luca A. Thiede; Anshul Kundaje; Alán Aspuru-Guzik (NeurIPS, 2023)

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks. - Sergio Pablo-García; Santiago Morandi; Rodrigo A. Vargas-Hernández; Kjell Jorner; Zarko Ivkovic; Núria López; Alán Aspuru-Guzik (Nat. Comput. Sci., 2023)

One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions. - Stefan P. Schmid; Ella M. Rajaonson; Cher Tian Ser; Mohammad Haddadnia; Shi Xuan Leong; Alán Aspuru-Guzik; Agustinus Kristiadi; Kjell Jorner; Felix Strieth-Kalthoff (CoRR, 2025)