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cond-mat.mtrl-sci2026
Predicting Novel Stable Materials for Experimental Synthesis
Yuqi An, Sihong Zhu, Joseph Montoya +2
Machine-learning-accelerated materials discovery has yielded large numbers of computationally stable compounds, yet many remain experimentally unrealized, underscoring a persistent…
cond-mat.mtrl-sci2020
Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworks
Aditi S. Krishnapriyan, Joseph Montoya, Maciej Haranczyk +2
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful…