GAUCHE: A Library for Gaussian Processes in Chemistry

We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to chemical representations, h...

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Veröffentlicht in:	arXiv.org 2023-02
Hauptverfasser:	Ryan-Rhys Griffiths, Klarner, Leo, Moss, Henry B, Ravuri, Aditya, Truong, Sang, Stanton, Samuel, Tom, Gary, Rankovic, Bojana, Du, Yuanqi, Jamasb, Arian, Deshwal, Aryan, Schwartz, Julius, Tripp, Austin, Kell, Gregory, Frieder, Simon, Bourached, Anthony, Chan, Alex, Moss, Jacob, Guo, Chengzhi, Durholt, Johannes, Chaurasia, Saudamini, Strieth-Kalthoff, Felix, Lee, Alpha A, Cheng, Bingqing, Aspuru-Guzik, Alán, Schwaller, Philippe, Tang, Jian
Format:	Artikel
Sprache:	eng
Schlagworte:	Bayesian analysis Chemical reactions Gaussian process Kernels Libraries Machine learning Optimization Uncertainty
Online-Zugang:	Volltext
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