A new transformer architecture with joint continuous and discrete denoising improves 3D molecule generation and moves generated structures closer to low-energy physical minima.
Gfn2-xtb---an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions
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Applications of Modular Co-Design for De Novo 3D Molecule Generation
A new transformer architecture with joint continuous and discrete denoising improves 3D molecule generation and moves generated structures closer to low-energy physical minima.