Bacallado, Sergio

1. DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
   2021/10/29 by Miguel García-Ortegón, Gregor N. C. Simm, García-Ortegón, Miguel +9 · 6 citations
   Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
2. Tanimoto Random Features for Scalable Molecular Machine Learning
   2023/06/26 by Tripp, Austin, Bacallado, Sergio, Singh, Sukriti +1 · 5 citations
   #FOS: Computer and information sciences #Machine Learning (cs.LG)
3. Active Learning for Discovering Complex Phase Diagrams with Gaussian Processes
   2024/09/11 by Max Zhu, Zhu, Max, Jian Wei Yao +13 · 1 citation
   Computer Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Gaussian Processes and Bayesian Inference