Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes

28 June 2020

Papers citing "Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes"

6 / 6 papers shown

Title
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization Bojana Ranković P. Schwaller BDL 161 0 0 08 Apr 2025
Constrained Multi-objective Bayesian Optimization through Optimistic Constraints Estimation Diantong Li Fengxue Zhang Chong Liu Yuxin Chen 134 0 0 06 Nov 2024
Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential Simon Axelrod E. Shakhnovich Rafael Gómez-Bombarelli 24 20 0 23 Jul 2022
Deep Graph Library: A Graph-Centric, Highly-Performant Package for Graph Neural Networks Minjie Wang Da Zheng Zihao Ye Quan Gan Mufei Li ... J. Zhao Haotong Zhang Alex Smola Jinyang Li Zheng-Wei Zhang AI4CE GNN 194 745 0 03 Sep 2019
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 169 1,775 0 02 Mar 2017