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cond-mat.mtrl-sci2025
Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening
Victor Trinquet, Matthew L. Evans, Gian-Marco Rignanese
Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication. How…
cond-mat.mtrl-sci2021
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
cond-mat.mtrl-sci2021
Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet
Pierre-Paul De Breuck, Matthew L. Evans, Gian-Marco Rignanese
As the number of novel data-driven approaches to material science continues to grow, it is crucial to perform consistent quality, reliability and applicability assessments of model…