Quantum-chemical bonding descriptors improve machine learning predictions of materials properties and enable symbolic regression to recover intuitive expressions for force constants and thermal conductivity.
Physics-inspired structural representations for molecules and materials
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Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
Machine learning models that respect material symmetries are accelerating the identification of topological phases and the discovery of d-wave, g-wave, and i-wave altermagnets in quantum materials.
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A critical assessment of bonding descriptors for predicting materials properties
Quantum-chemical bonding descriptors improve machine learning predictions of materials properties and enable symbolic regression to recover intuitive expressions for force constants and thermal conductivity.
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A Tutorial Review of Bayesian Optimization with Gaussian Processes to Accelerate Stationary Point Searches
Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
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Machine Learning and Deep Learning in Quantum Materials: Symmetry, Topology, and the Rise of Altermagnets
Machine learning models that respect material symmetries are accelerating the identification of topological phases and the discovery of d-wave, g-wave, and i-wave altermagnets in quantum materials.