Showing 1–20 of 21 results
/ Date/ Name
Jul 7, 2023Modeling intercalation chemistry with multi-redox reactions by sparse lattice models in disordered rocksalt cathodesApr 28, 2022An $\ell_0\ell_2$-norm regularized regression model for construction of robust cluster expansions in multicomponent systemsApr 23, 2025Crystal structure prediction with host-guided inpainting generation and foundation potentialsJun 25, 2025Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine learning interatomic potentialsMar 13, 2024Effect of cation-disorder on lithium transport in halide superionic conductorsApr 9, 2026Differentiable hybrid force fields support scalable autonomous electrolyte discoveryApr 11, 2023Deep learning of experimental electrochemistry for battery cathodes across diverse compositionsOct 28, 2025Benchmarking foundation potentials against quantum chemistry methods for predicting molecular redox potentialsOct 27, 2025Machine-Learning-Guided Insights into Solid-Electrolyte Interphase Conductivity: Are Amorphous Lithium Fluorophosphates the Key?Oct 3, 2022Grand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansionsDec 19, 2024Learning charges and long-range interactions from energies and forcesFeb 26, 2025Origin of Enhanced Performance when Mn-Rich Rocksalt Cathodes transform to $δ$-DRXApr 7, 2025Machine learning interatomic potential can infer electrical responseNov 14, 2025Intrinsic structure of relaxor ferroelectrics from first principlesFeb 28, 2023CHGNet: Pretrained universal neural network potential for charge-informed atomistic modelingJul 18, 2025A universal augmentation framework for long-range electrostatics in machine learning interatomic potentialsJun 6, 2017In-Plane Magnetization Induced Quantum Anomalous Hall Effect in Atomic Crystals of Group-V ElementsMay 11, 2024Overcoming systematic softening in universal machine learning interatomic potentials by fine-tuningMar 13, 2025Foundation Models for Atomistic Simulation of Chemistry and MaterialsApr 7, 2025Cross-functional transferability in universal machine learning interatomic potentials