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Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model - Nature.com
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12/15/23 at 10:02am
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Nature.com
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A diffusion model that generates chemical reactions in 3D with all desired symmetries preserved is established and shown to reduce transition state search from days to seconds and complement intuition-based reaction exploration with generative AI.
Science
transition state generation
diffusion model
reaction exploration
transition state search
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https://www.nature.com/articles/s43588-023-00563-7
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