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Scientific Contribution. Mol-E establishes new state-of-the-art results on the Practical Molecular Optimization benchmark, with summed Top-10 AUC values of 17.500 in the task-agnostic regime, in which the oracle is treated strictly as a black box, and 20.551 in the task-informed regime, in which the optimizer receives a fixed semantic description of the objective. Mol-E also improves over the evaluated baselines on multi-property optimization with docking against DRD2, MK2, and AChE.
From: Hrant Khachatrian [view email]
[v1]
Fri, 26 Jul 2024 17:51:33 UTC (6,455 KB)
[v2]
Thu, 3 Sep 2026 21:06:30 UTC (8,554 KB)
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