Entropy– tag –
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LLM Automates Thermal Transport Screening in Co-Cr-Ni Medium-Entropy Alloys, Proving Concept for Autonomous Materials Discovery Workflow
ChemRxiv USA Overview This study presents a reproducible, closed-loop workflow integrating a Large Language Model (LLM) decision module with molecular dynamics simulations to automate thermal transport screening in Co-Cr-Ni medium-entrop... -
MLIPs Tackle Electronic Entropy Challenge: Charge State Embedding Boosts Battery Material Prediction Accuracy
arXiv International Overview Traditional Machine Learning Interatomic Potentials (MLIPs) have struggled to capture electronic entropy in mixed-valence materials, leading to prediction inaccuracies. To address this, a new approach embeds ...
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