GraphVec produces transferable fixed-dimensional graph embeddings via spectral features from multi-scale global graphs and a convergent mean-alignment procedure, outperforming baselines on cross-domain few-shot classification and clustering across 13 datasets.
Stage I” denotes first-stage-only pretraining, “stable
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DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.
citing papers explorer
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GraphVec: Cross-Domain Graph Vectorization for Graph-Level Representation Learning
GraphVec produces transferable fixed-dimensional graph embeddings via spectral features from multi-scale global graphs and a convergent mean-alignment procedure, outperforming baselines on cross-domain few-shot classification and clustering across 13 datasets.
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Siamese Foundation Models for Crystal Structure Prediction
DAO pretrains Siamese diffusion-based models on stable/unstable crystal data to achieve 100% experimental match on Cr6Os2 and 2000x speedup over DFT on real superconductors.
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MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.