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arXiv 最近完成扫描:2026-11-08 10:17 · 全站最近入库:2026-11-08 06:02各信源进度 →

统计口径与数据新鲜度

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新论文 · v1arXiv:2611.08249

几何相关性并不充分:评估扩散对接中聚焦式后训练监督

Geometric Relevance Is Not Sufficient: Evaluating Focused Post-Training Supervision in Diffusion Docking

Michael Brown, Maryam Rahimimovassagh, Mehdi Yazdani-Jahromi, Sanjeda Sara Jennifer, Ivan Garibay

AI 速读 基于摘要

在固定预算下比较扩散对接模型的后训练策略,发现聚焦于几何相关校正的监督并未稳定优于广泛续训。

cs.LG · q-bio.BM

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Diffusion-based molecular docking requires learning a corrective score field across a broad corruption distribution, yet individual pose errors can differ substantially in their structural consequences. This creates a post-training conflict between preserving broad score-field coverage and concentrating supervision on corrections that appear more relevant to docking geometry. Using DiffDock, a fixed-budget study compares broad continuation with torsional supervision focused on Cartesian consequence or conditional target consistency, and with a broad/focused mixture. Evaluation separates fixed score fidelity, generated-pose quality, best-of-10 sampling capacity, and confidence-selected Top-1 docking performance. At <5 Angstrom, broad continuation had the highest mean Top-1 success among trained policies, and focused or mixed supervision showed no consistent advantage under the tested budget. The starting model had better fixed score fidelity, whereas the evaluated broad-continuation model had higher mean Top-1 success with the same aggregate best-of-10 recovery. Focusing supervision on structurally consequential or more consistently specified corrections did not consistently improve returned-pose success over broad continuation.

新论文 · v1arXiv:2611.03968

One Mistake, Three Layers: Persistence Rules Under Depth Correlation

Maryam Rahimimovassagh, Michael Brown, Sanjeda Sara Jennifer, Niloofar Yousefi

原文摘要

Probing frozen representations layer by layer is now standard practice, but reporting when a signal first becomes decodable requires a rule for reading a depth curve, and the obvious rule is wrong. On synthetic curves with known ground truth, requiring a probe score to exceed a null-calibrated threshold for three consecutive stages reports an onset nineteen stages early under transformer-like depth correlation, with every resample returning an onset. The failure follows from correlation between neighboring layers, a hazard known in neuroimaging but not, to our knowledge, checked for depth curves. We give an estimator whose error rate is calibrated rather than assumed. Null trajectories are built by permuting labels within each evaluation unit and holding each permutation fixed across depth, preserving the correlation structure the rule must survive; thresholds are per-layer order statistics; and the persistence requirement is calibrated rather than chosen. Applied to pocket information in a frozen co-folding trunk, stratifying 1,820 post-cutoff targets by protein-family and pocket familiarity, the five-stage rule fires on 4 to 7 per cent of null trajectories against a nominal 5 per cent and the three-stage rule on 12 to 17: the synthetic failure reproduces on real data. Pocket membership is decodable above threshold at all 48 blocks in all four regimes, so the onset cannot discriminate them; the pre-declared accumulation depth does, and is latest for familiar families with structurally novel pockets in every feature set. That regime is also the weakest, by a margin surviving controls for length, pocket measure and alignment depth. Separately, a widely used public co-folding checkpoint loads against its own code with 128 trunk parameters missing; those would be randomly initialized, and every representation extracted would be partly noise while appearing normal.

cs.LG · q-bio.QM