Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design

por Nigam, AkshatKumar, Pollice, Robert, Aspuru-Guzik, Alán
Publicado 2022

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES

por Nigam, AkshatKumar, Pollice, Robert, Krenn, Mario, Gomes, Gabriel dos Passos, Aspuru-Guzik, Alán
Publicado 2021

Recent advances in the self-referencing embedded strings (SELFIES) library

por Lo, Alston, Pollice, Robert, Nigam, AkshatKumar, White, Andrew D., Krenn, Mario, Aspuru-Guzik, Alán
Publicado 2023

Data-Driven Strategies for Accelerated Materials Design

por Pollice, Robert, dos Passos Gomes, Gabriel, Aldeghi, Matteo, Hickman, Riley J., Krenn, Mario, Lavigne, Cyrille, Lindner-D’Addario, Michael, Nigam, AkshatKumar, Ser, Cher Tian, Yao, Zhenpeng, Aspuru-Guzik, Alán
Publicado 2021

On scientific understanding with artificial intelligence

por Krenn, Mario, Pollice, Robert, Guo, Si Yue, Aldeghi, Matteo, Cervera-Lierta, Alba, Friederich, Pascal, dos Passos Gomes, Gabriel, Häse, Florian, Jinich, Adrian, Nigam, AkshatKumar, Yao, Zhenpeng, Aspuru-Guzik, Alán
Publicado 2022

Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors

por Nigam, AkshatKumar, Hurley, Matthew F. D., Li, Fengling, Konkoǐová, Eva, Klíma, Martin, Trylčová, Jana, Pollice, Robert, Çinaroǧlu, Süleyman Selim, Levin-Konigsberg, Roni, Handjaya, Jasemine, Schapira, Matthieu, Chau, Irene, Perveen, Sumera, Ng, Ho-Leung, Ümit Kaniskan, H., Han, Yulin, Singh, Sukrit, Gorgulla, Christoph, Kundaje, Anshul, Jin, Jian, Voelz, Vincent A., Weber, Jan, Nencka, Radim, Boura, Evzen, Vedadi, Masoud, Aspuru-Guzik, Alán
Publicado 2023

SELFIES and the future of molecular string representations

por Krenn, Mario, Ai, Qianxiang, Barthel, Senja, Carson, Nessa, Frei, Angelo, Frey, Nathan C., Friederich, Pascal, Gaudin, Théophile, Gayle, Alberto Alexander, Jablonka, Kevin Maik, Lameiro, Rafael F., Lemm, Dominik, Lo, Alston, Moosavi, Seyed Mohamad, Nápoles-Duarte, José Manuel, Nigam, AkshatKumar, Pollice, Robert, Rajan, Kohulan, Schatzschneider, Ulrich, Schwaller, Philippe, Skreta, Marta, Smit, Berend, Strieth-Kalthoff, Felix, Sun, Chong, Tom, Gary, Falk von Rudorff, Guido, Wang, Andrew, White, Andrew D., Young, Adamo, Yu, Rose, Aspuru-Guzik, Alán
Publicado 2022