3 papers
cond-mat.supr-con2025
Guided Diffusion for the Discovery of New Superconductors
Pawan Prakash, Jason B. Gibson, Zhongwei Li +13
The inverse design of materials with specific desired properties, such as high-temperature superconductivity, represents a formidable challenge in materials science due to the vast…
cond-mat.dis-nn2025
Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
Angel Albavera-Mata, Pawan Prakash, Jason B. Gibson +7
Swift discovery of spin-crossover materials for their potential application in quantum information devices requires techniques which enable efficient identification of suitably bis…
cond-mat.mtrl-sci2024
When More Data Hurts: Optimizing Data Coverage While Mitigating Diversity Induced Underfitting in an Ultra-Fast Machine-Learned Potential
Jason B. Gibson, Tesia D. Janicki, Ajinkya C. Hire +3
Machine-learned interatomic potentials (MLIPs) are becoming an essential tool in materials modeling. However, optimizing the generation of training data used to parameterize the ML…