Unverified50% confidenceOpinionExact time
In low-data molecule generation, prioritizing representations that support fragment-level randomization (such as SAFE) and enabling both atom-order and fragment-order randomization is more effective than choosing only one.
1
Sources
50%
Confidence
Medium-term (~90 days)
Relevance
10/30/2026
First Seen
Valid until: 1/28/2027
Sources
Related Entities
Related Claims
UnverifiedThe study trained autoregressive sequence models on 1000 seed molecules, compared canonical SAFE with randomized SAFE across increasing corpus sizes, and isolated the two randomization axes of atom order and fragment order.71% similarUnverifiedWhen processing molecular tasks, Scaffold Split should be used instead of random splitting; otherwise, the model's performance will be inflated due to data leakage.69% similarUnverifiedIn actual evaluation, randomizing the run order or resampling the seed for each configuration is a necessary prerequisite for guaranteeing exchangeability and thus using the binomial tail probability formula.67% similarUnverifiedAccurate baseline physical parameters can provide reasonable prior grounds for setting the range of domain randomization.66% similarUnverifiedSystem identification and domain randomization are often used in combination: first calibrating baseline parameters through system identification, then applying randomization around those parameters to cover residual uncertainty.65% similar
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