Jorner, Kjell

4 publications

ICMLW 2024 Decoding Chemical Predictions: Group Contribution Methods for XAI Gabriel Cathoud, Vignesh Ram Somnath, Luis Macedo, Kjell Jorner

NeurIPSW 2024 If Optimizing for General Parameters in Chemistry Is Useful, Why Is It Hardly Done? Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Alan Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff

NeurIPS 2023 Tartarus: A Benchmarking Platform for Realistic and Practical Inverse Molecular Design AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca Thiede, Anshul Kundaje, Alan Aspuru-Guzik

NeurIPSW 2022 Assessing Multi-Objective Optimization of Molecules with Genetic Algorithms Against Relevant Baselines Nathanael Kusanda, Gary Tom, Riley Hickman, AkshatKumar Nigam, Kjell Jorner, Alan Aspuru-Guzik