تقرير
GAUCHE: A Library for Gaussian Processes in Chemistry
| العنوان: | GAUCHE: A Library for Gaussian Processes in Chemistry |
|---|---|
| المؤلفون: | Griffiths, Ryan-Rhys, 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 |
| سنة النشر: | 2022 |
| المجموعة: | Computer Science Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics, Condensed Matter - Materials Science, Computer Science - Machine Learning |
| الوصف: | 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, however, is nontrivial, necessitating kernels defined over structured inputs such as graphs, strings and bit vectors. By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry. Motivated by scenarios frequently encountered in experimental chemistry, we showcase applications for GAUCHE in molecular discovery and chemical reaction optimisation. The codebase is made available at https://github.com/leojklarner/gauche |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2212.04450 |
| رقم الأكسشن: | edsarx.2212.04450 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |