292 citations · 440 across the 5 of their papers we have counts for
5 papers
Molecularly Resolved Electronic Landscapes of Differing Acceptor-Donor Interface Geometries
Katherine A. Cochrane, Tanya S. Roussy, Bingkai Yuan +3
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extrem…
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
Gary Tom, Riley J. Hickman, Aniket Zinzuwadia +3
Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not cle…
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Gary Tom +5
The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the mos…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
Room temperature strain-induced Landau levels in graphene on a wafer-scale platform
P. Nigge, A. C. Qu, É. Lantagne-Hurtubise +14
Graphene is a powerful playground for studying a plethora of quantum phenomena. One of the remarkable properties of graphene arises when it is strained in particular geometries and…