An E(3)-equivariant deep RL framework lets an O2 agent discover kinetically plausible diffusion and dissociation pathways in disordered Si/a-SiO2 without hand-crafted reaction coordinates or collective variables.
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Uma: A family of universal models for atoms
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Kernels from pretrained MLIP latent spaces outperform standard acquisition methods in active learning for reactive chemistry, reducing required labels by 38% for energy error and 28% for force error.
PROBE recasts MLIP uncertainty quantification as selective classification by training a compact discriminative classifier on frozen per-atom backbone embeddings, yielding a reliability probability that tracks actual error better than ensemble disagreement.
A closed-loop framework jointly optimizes molecular composition and geometry in multi-component systems, demonstrated by a 30% reduction in activation barrier for a Claisen rearrangement via post-hoc validation.
CoTAR reconstructs molecular topology from atomic positions in non-reactive condensed-phase systems using a GNN-HMM hybrid, reporting 0.906 F1 on classical MD data and raising uMLIP valid-snapshot rate from 38.6% to 84.7% after few-shot fine-tuning.
Multitask learning on linear-scaling GFN1-xTB orbital charges cuts energy MAE by 46% and data needs by 5x versus energy-only MLIPs while outperforming DFT atomic charge augmentation.
FMwC computes per-sample confidence scores for flow matching models via closed-form propagation of input-dependent multiplicative noise variance along the sampling ODE, supporting filtering, editing, and adaptive stepping.
A reweighting method with mean energy-gap approximation transfers PMFs between MLIPs to recover target reaction and activation free energies at low cost for a 601-atom Li+ transport system across DFT levels.
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
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.
Structural pruning of SO(3) equivariant atomistic models from large checkpoints yields 1.5-4x fewer parameters and 2.5-4x less pre-training compute than small models trained from scratch, while outperforming them on most Matbench Discovery metrics and downstream tasks.
VibroML automates remediation of dynamic instabilities in crystalline materials by combining MLIPs with genetic algorithms for polymorph search, finite-temperature MD validation, and compositional alloying to yield stable structures from databases like Alexandria.
PET-UAFD ensemble of ML potentials, calibrated on experimental cohesive energies and moduli, matches experimental accuracy on liquid properties and supplies uncertainty estimates via the PET-EXP protocol.
Suiren-1.0 is a family of three molecular foundation models (Base, Dimer, ConfAvg) pre-trained on 70M+ DFT samples and distilled to achieve claimed state-of-the-art performance on quantum property prediction tasks from 2D inputs.
UBio-MolFM achieves ab initio-level fidelity on large out-of-distribution biomolecular systems using a new multi-fidelity dataset, E2Former-V2 architecture, and three-stage curriculum learning.
AtomisticSkills is a new harness framework with 100+ human-curated skills that lets general AI agents perform atomistic research tasks including simulations, screening, and analysis, shown on electrolyte design, CO2 capture, drug screening, and catalyst tasks.
PRISMat generates crystal slabs with mean absolute errors of 0.188 eV/A² for cleavage energy and 2.79 eV for work function, reducing error by 4× versus the next best model while using less inference time.
Fine-tuned MACE MLIPs achieve lower mean absolute errors on catalytic reaction energies and barriers than from-scratch models, with a large fine-tuned model performing best on both metallic and oxide systems including out-of-distribution cases.
Benchmarks of 15 MLIPs show parameter count and training set size correlate with accuracy, architecture drives speed and memory, and explicit Coulomb terms provide no benefit.
Different uMLIPs encode chemical space in distinct ways, with high cross-model feature reconstruction errors, and fine-tuning preserves strong pre-training bias in the latent features.
Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.
mlip v2 is a new software release that integrates API redesign, e3j backend, eSEN model, improved charge modeling, and expanded simulation capabilities to support larger-scale molecular modeling.
Foundational atomistic models reproduce some structural and dynamical properties of iron alloys under core conditions but none consistently match first-principles benchmarks due to missing explicit treatment of thermal electronic excitations.
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