1 code implementation • 7 Feb 2024 • Agustinus Kristiadi, Felix Strieth-Kalthoff, Marta Skreta, Pascal Poupart, Alán Aspuru-Guzik, Geoff Pleiss
Bayesian optimization (BO) is an essential part of such workflows, enabling scientists to leverage prior domain knowledge into efficient exploration of a large molecular space.
no code implementations • 13 Jan 2024 • Kourosh Darvish, Marta Skreta, Yuchi Zhao, Naruki Yoshikawa, Sagnik Som, Miroslav Bogdanovic, Yang Cao, Han Hao, Haoping Xu, Alán Aspuru-Guzik, Animesh Garg, Florian Shkurti
Despite the many benefits incurred by the integration of advanced and special-purpose lab equipment, many aspects of experimentation are still manually conducted by chemists, for example, polishing an electrode in electrochemistry experiments.
1 code implementation • 31 Mar 2022 • Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
no code implementations • 21 Mar 2021 • Charles A. Kantor, Marta Skreta, Brice Rauby, Léonard Boussioux, Emmanuel Jehanno, Alexandra Luccioni, David Rolnick, Hugues Talbot
Fine-grained classification aims at distinguishing between items with similar global perception and patterns, but that differ by minute details.
no code implementations • 12 Dec 2019 • Marta Skreta, Aryan Arbabi, Jixuan Wang, Michael Brudno
Abbreviation disambiguation is important for automated clinical note processing due to the frequent use of abbreviations in clinical settings.