Rhodium-catalyzed direct alkylation of benzylic amines using alkyl bromides

por Anschuber, Martin, Pollice, Robert, Schnürch, Michael
Publicado 2018

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

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

Guided discovery of chemical reaction pathways with imposed activation

por Lavigne, Cyrille, Gomes, Gabe, Pollice, Robert, Aspuru-Guzik, Alán
Publicado 2022

Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp(3))–H Activation Proceeds Actually via a C(sp(2))–H Activation Pathway

por Pollice, Robert, Dastbaravardeh, Navid, Marquise, Nada, Mihovilovic, Marko D., Schnürch, Michael
Publicado 2014

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

Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self-Driving Lab

por Seifrid, Martin, Pollice, Robert, Aguilar-Granda, Andrés, Morgan Chan, Zamyla, Hotta, Kazuhiro, Ser, Cher Tian, Vestfrid, Jenya, Wu, Tony C., Aspuru-Guzik, Alán
Publicado 2022

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