4 papers
SVGym (SciVerseGym): An Environment for Reinforcement Learning and Bayesian Optimization in Crystal Discovery
Bin Cao
Machine-learned interatomic potentials now enable efficient atomistic evaluation for interactive materials discovery, yet closed-loop crystal search methods remain fragmented acros…
Efficient and Principled Scientific Discovery through Bayesian Optimization: A Tutorial
Zhongwei Yu, Rasul Tutunov, Alexandre Max Maraval +13
Traditional scientific discovery relies on an iterative hypothesise-experiment-refine cycle that has driven progress for centuries, but its intuitive, ad-hoc implementation often w…
AI-Driven Structure Refinement of X-ray Diffraction
Bin Cao, Qian Zhang, Zhenjie Feng +4
Artificial intelligence can rapidly propose candidate phases and structures from X-ray diffraction (XRD), but these hypotheses often fail in downstream refinement because peak inte…
opXRD: Open Experimental Powder X-ray Diffraction Database
Daniel Hollarek, Henrik Schopmans, Jona Ãstreicher +21
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still pr…