NOVA Blueprint: 678.5 Billion Possible Molecules

METANOVA LABS@metanova_labs

NOVA Blueprint: 678.5 Billion Possible Molecules Last week, we upgraded Blueprint to Boltz-2-based scoring. This week, we're expanding the chemical search space by more than 11×. Reactions: 5 → 44 Building blocks: 225K → 2.03M Enumerable chemical space: 61.1B → 678.5B molecules The implications are bigger than the numbers. Blueprint competitors now have to find the highest-scoring set within an 11× larger chemical space, using a substantially more computationally intensive scoring model than before. That makes deciding where to search and which molecules are worth spending inference on more important than ever. That's the problem Blueprint is designed to optimize: developing increasingly efficient and generalizable algorithms for navigating ultra-large chemical spaces. Winning algorithms must outperform the incumbent across four different targets. By repeatedly changing the target, Blueprint applies evolutionary pressure toward search strategies that generalize rather than overfit to develop code that can more reliably screen chemical space for new unseen targets. The expansion incorporates the SANQI reaction space alongside broader molecular validity and filtering rules covering physicochemical properties, ring structure, elemental composition, molecular complexity, and other structural constraints. We're also upgrading how Blueprint rewards diversity. Submission entropy will now be calculated using atom-pair fingerprints rather than MACCS keys, with the threshold moving to 0.35. The expanded reaction and building-block database underlying the new 678.5B search space is available openly on HF. Competition open to all. huggingface.co/datasets/Metanova/Mol-Rxn-DB/tre…

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