A Gaussian process surrogate gate inserted between generative crystal models and property oracles matches or exceeds ungated fine-tuning while using roughly one-fifth the oracle calls for heat capacity and bulk modulus.
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Orb: A fast, scalable neural network potential.arXiv preprint arXiv:2410.22570(2024)
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Learned functional perturbations plus CRPS training convert deterministic ML interatomic potentials into probabilistic ones, improving CRPS by 19-32% on N-body benchmarks and uncertainty-error correlation from 0.75 to 0.84 on silica.
Torched-TACAW enables efficient large-scale STEM-EELS simulations of vibrational and magnon excitations in defective materials by combining ML-driven molecular dynamics with supercell partitioning and on-the-fly multislice processing.
Physics-informed distillation from a universal MLIP plus limited CCSD(T) fine-tuning yields cm^{-1} accurate potentials for non-covalent interactions, with teacher choice strongly affecting accuracy on some systems.
High-throughput screening combining Voronoi polyhedral volumes and foundational ML models identifies 37 promising Ca cathode candidates from the Materials Project database.
Machine learning models, especially certain deep neural networks, can predict lattice thermal conductivity with useful accuracy across different generalization tests while being orders of magnitude faster than first-principles calculations.
A new benchmark finds that state-of-the-art ML interatomic potentials struggle with compositional generalization, producing errors an order of magnitude higher on unseen molecular combinations than on training-like cases.
CrystalREPA closes the representation gap between crystal generators and universal MLIPs via contrastive alignment, yielding more stable and valid generated crystals while revealing that MLIP teacher quality is better predicted by representation distinguishability than by leaderboard accuracy.
MACE-MP-0 is a general-purpose atomistic ML force field trained on public data that enables stable simulations of diverse chemical systems with qualitative and sometimes quantitative accuracy, serving as a starting point for fine-tuning.
Universal MLIPs serve as configuration generators whose DFT-relabeled subsamples enable one-shot or iterative training of material-specific MLIPs that recover accurate reactive energy profiles with 600-2000 DFT calculations.
Systematic tests show naive fine-tuning excels for single-task accuracy while multihead replay best preserves out-of-distribution robustness in MLIP adaptation.
Synthetic pre-training on ML-generated tensor data followed by fine-tuning on ground-truth calculations improves data efficiency for graph models of solid-state NMR parameters when the pre-training and fine-tuning domains match.
HASGO combines harmony search with universal MLIPs and multi-head replay fine-tuning to locate operando surface reconstructions, demonstrated by identifying the square-pyramidal O5 subsurface motif on Ag(100) during ethylene epoxidation.
The EDDP machine-learned potential for lead predicts the observed FCC-HCP phase transition at ~15 GPa, unlike EAM and MEAM models, when paired with nested sampling.
MatterSim-MT is a multi-task ML foundation model pretrained on 35M+ structures for in silico materials property prediction and complex simulations.
OptiMat Alloys is a conversational AI system that maintains a living FAIR database of multi-principal element alloy calculations and enables natural-language, on-demand computations with built-in uncertainty checks.
Hybrid quantum workflow on IQM Emerald processor computes -3.52 kcal/mol binding energy for pyridine-phenol complex via QSCI in (10e,10o) space, matching CASCI but underbinding relative to CCSD(T) benchmark of -8.5 to -9.5 kcal/mol.
Experiments on QM9 and AFLOW datasets show that static and dynamic batching for GNNs can yield up to 2.7x training speedups depending on data, model, batch size, hardware, and training steps, with occasional differences in learning metrics.
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Additive binding energies in asphalt on a quantum processor via quantum-selected configuration interaction (QSCI)
Hybrid quantum workflow on IQM Emerald processor computes -3.52 kcal/mol binding energy for pyridine-phenol complex via QSCI in (10e,10o) space, matching CASCI but underbinding relative to CCSD(T) benchmark of -8.5 to -9.5 kcal/mol.