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Generative models make molecular crystal structure prediction fast, but their samples still exhibit geometric and packing violations. Physics can be introduced during training, post-training, or inference, yet these choices are rarely compared with the generator and physical signal held fixed. We introduce CrystAF, an...
This work proposes Visual Latent Structural Reasoning (VLSR), an end-to-end framework that jointly learns localization and reasoning from molecular images, and central to the approach is a localize-then-reason strategy.
A novel, large-scale reasoning dataset of reaction mechanisms, and the FukuyamaBench, a difficult benchmark derived from Fukuyama's Advanced Organic Reaction Mechanism book, to rigorously evaluate model performance on hierarchical mechanism reasoning, demonstrate that mechanism-aware training substantially enhances che...
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