34 citations · 38 across the 3 of their papers we have counts for
3 papers
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-ph2021★ 3 cited
Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design
Ryan-Rhys Griffiths, Philippe Schwaller, Alpha A. Lee
Datasets in the Natural Sciences are often curated with the goal of aiding scientific understanding and hence may not always be in a form that facilitates the application of machin…
cond-mat.stat-mech2017★ 1 cited
Inverse Ising inference by combining Ornstein-Zernike theory with deep learning
Soma Turi, Alpha A. Lee
Inferring a generative model from data is a fundamental problem in machine learning. It is well-known that the Ising model is the maximum entropy model for binary variables which r…