科學機器學習
Monroe Pretrains a Graph Model on 81 Million Molecules; Frozen Embeddings with TabPFN Outperform Per-Task Fine-Tuning
Monroe combines sparse graph attention, stereochemical edges, and 1,152 pretraining objectives, then uses TabPFN for in-context prediction on frozen molecular embeddings. It ranks in the statistically best-performing group across all 28 Polaris tasks, although its “100% win rate” includes ties in which it is not significantly different from the best method.