FLOATBench is a tabular benchmark dataset with 582,120 fatigue labels from 19,404 OpenFAST simulations of three 22 MW FOWT towers, featuring alpha-shape regime partitioning and three evaluation protocols for surrogate models.
hub
Lawrence and Ulissi, Zachary , year=
11 Pith papers cite this work, alongside 600 external citations. Polarity classification is still indexing.
11
Pith papers citing it
600
external citations · Crossref
hub tools
citation-role summary
background 3
dataset 1
citation-polarity summary
years
2026 11representative citing papers
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.
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 facet-resolved adsorption energy distribution method with ML force fields identifies active and methanol-selective alloy nanocatalyst surfaces for CO2 hydrogenation.
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
GFlowState introduces interactive visualizations such as trajectory node-link diagrams and transition heatmaps to make GFlowNet training dynamics observable for debugging and quality assessment.
EquiformerV3 advances prior equivariant transformers via efficiency tweaks and new activations, achieving SOTA on OC20, OMat24, and Matbench Discovery with DeNS auxiliary training.
A benchmark dataset of 60,000 DFT calculations on 2D MXenes is created and used to train MLIPs achieving ~1000-4000x CPU speedup with ~10 meV/A force and ~1 meV/atom energy accuracy.
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.
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.
citing papers explorer
-
TSAgent: An Agentic Workflow for Autonomous Transition State Search
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.
-
Enhancing molecular dynamics with equivariant machine-learned densities
DenSNet learns the Hohenberg-Kohn map to electron density with equivariant networks and delta-learning, then maps density to energy, producing stable MD trajectories whose infrared spectra match experiment and DFT on ethanol, ethanethiol, resorcinol, and polythiophene oligomers.
-
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
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.