Latent JEPA: Abstract Future Prediction for Latent Reasoning in Chemistry

Abstract:Large language models offer a promising foundation for chemical reasoning, bringing together chemical knowledge and multistep problem solving. Chemical intuition can provide an initial sense of plausible outcomes before the details of a solution are fully worked out. Inspired by how such expectations complement explicit analysis, we study how continuous latent thoughts can be trained to anticipate informative aspects of future solutions without verbalizing every intermediate step. We introduce Latent JEPA, a framework that combines autoregressive learning with joint-embedding prediction of one or more future views. For chemical reasoning, we develop textual and molecular prediction objectives that connect latent thoughts to both subsequent reasoning and molecular outcomes. Experiments on ChemCoTBench show gains in molecular optimization and on several editing and reaction metrics. Representation analyses show that future prediction makes latent thoughts more informative about molecular outcomes and strengthens their correspondence with chemical structure. These findings support abstract future prediction as a learning principle for connecting continuous latent reasoning with scientific outcomes.

Machine Learning (cs.LG); Computation and Language (cs.CL)

arXiv:2610.01947 [cs.LG]

(or arXiv:2610.01947v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2610.01947 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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