QM9
PulseAugur coverage of QM9 — every cluster mentioning QM9 across labs, papers, and developer communities, ranked by signal.
2 天有情绪数据
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New tensor algebra embeds equivariance for symmetry discovery
Researchers have developed a new tensor algebra framework called $\star_G$ that intrinsically embeds equivariance, allowing for symmetry-preserving tensor approximation and physical symmetry discovery. This framework of…
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Energy-based model generates physically consistent molecules
Researchers have developed EBMol, a novel energy-based model for generating physically consistent 3D molecules. This model learns an atom-additive potential without requiring explicit simulations during training, utiliz…
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Orbital Transformers learn molecular wavefunctions for faster TDDFT simulations
Researchers have developed OrbEvo, an equivariant graph transformer model designed to predict molecular wavefunctions in time-dependent density functional theory (TDDFT). This new approach aims to accelerate the simulat…
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NEAT transformer generates 3D molecules with state-of-the-art speed and accuracy
Researchers have developed NEAT, a novel autoregressive set transformer designed for 3D molecular generation. Unlike previous methods that rely on sequential atom ordering, NEAT treats molecules as sets and uses a neigh…
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VQ-SAD model uses neuro-symbolic approach for improved molecule generation
Researchers have developed VQ-SAD, a novel neuro-symbolic model for molecule generation using diffusion techniques. This approach integrates symbolic information about atoms and bonds by treating them as latent variable…