GAUCHE: A Library for Gaussian Processes in Chemistry.

Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang Truong Yuanqi Du Samuel Stanton Gary Tom Bojana Rankovic Arian Rokkum Jamasb Aryan Deshwal Julius Schwartz Austin Tripp Gregory Kell Simon Frieder Anthony Bourached Alex Chan Jacob Moss Chengzhi Guo Johannes Peter Dürholt Saudamini Chaurasia Ji Won Park Felix Strieth-Kalthoff Alpha A. Lee Bingqing Cheng Alán Aspuru-Guzik Philippe Schwaller Jian Tang

Published in: NeurIPS (2023)

Keyphrases

gaussian processes
gaussian process
multi task learning
ordinal regression
gaussian process regression
multitask learning
covariance function
human pose estimation
preference learning
gaussian process models
multi task
regression model
hyperparameters
machine learning
machine learning algorithms