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20162026
most citedTwo-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

1.9k citations · 3.9k across the 58 of their papers we have counts for

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Showing 2022Show all

2 papers · 1 filter

physics.chem-ph2022★ 34 cited

GAUCHE: A Library for Gaussian Processes in Chemistry

Ryan-Rhys Griffiths, Leo Klarner, Henry B. Moss +24

We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantag…

physics.chem-ph2022★ 292 cited

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…