R
Robert Pollice
Researcher at University of Toronto
Publications - 31
Citations - 728
Robert Pollice is an academic researcher from University of Toronto. The author has contributed to research in topics: Computer science & Medicine. The author has an hindex of 10, co-authored 21 publications receiving 245 citations. Previous affiliations of Robert Pollice include Vienna University of Technology & ETH Zurich.
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Journal ArticleDOI
Data-Driven Strategies for Accelerated Materials Design.
Robert Pollice,Gabriel dos Passos Gomes,Matteo Aldeghi,Riley J. Hickman,Mario Krenn,Cyrille Lavigne,Michael Lindner-D’Addario,AkshatKumar Nigam,Cher Tian Ser,Zhenpeng Yao,Alán Aspuru-Guzik +10 more
TL;DR: The most recent contributions of this group in this thriving field of machine learning for material science are reviewed, focusing on small molecules as organic electronic materials and crystalline materials and the data-driven approaches they employed to speed up discovery and derive material design strategies.
Journal ArticleDOI
Attenuation of London Dispersion in Dichloromethane Solutions.
TL;DR: A detailed experimental and computational study of the contribution of London dispersion to the bond dissociation of proton-bound dimers, both in the gas phase and in dichloromethane solution shows that attenuation of inter- and intramolecular dispersive interaction by solvent is large, but not complete.
Journal ArticleDOI
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES
TL;DR: Inverse design allows the generation of molecules with desirable physical quantities using property optimization as discussed by the authors, but the use of generative deep learning models to solve practical problems requires large amounts of data and is very time-consuming.
Journal ArticleDOI
On scientific understanding with artificial intelligence
Mario Krenn,Robert Pollice,Siping Guo,Matteo Aldeghi,Alba Cervera-Lierta,Pascal Friederich,Gabriel dos Passos Gomes,Florian Hase,Adrian Jinich,AkshatKumar Nigam,Zhenpeng Yao,Alan Aspuru-Guzik +11 more
TL;DR: In this article , the authors adopted a definition of scientific understanding from the philosophy of science that enabled them to overview the scattered literature on the topic and, combined with dozens of anecdotes from scientists, map out three dimensions of computer-assisted scientific understanding.
Posted ContentDOI
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Tobias Gensch,dos Passos Gomes G,Pascal Friederich,Peters E,Gaudin T,Robert Pollice,Kjell Jorner,AkshatKumar Nigam,Lindner D'Addario M,Matthew S. Sigman,Alán Aspuru-Guzik +10 more
TL;DR: Kraken as discussed by the authors is a discovery platform covering monodentate organophosphorus(III) ligands providing comprehensive physicochemical descriptors based on representative conformer ensembles.