#01Oct 16, 2026
cs.LG
Blitz: Accelerating the Diffusion Modules of AlphaFold3 and Boltz-2
Vinay Saji Mathew, Soundar Kumara, Gretta Kellogg and 1 more
Diffusion-based protein structure prediction models produce all-atom structures in about 200 denoising steps, and that cost has driven a number of few-step samplers. We present Blitz, a few-step distillation framework that uses a geometric noise schedule to distribute steps more evenly across noise scales, then learns those updates through multistep consistency training. Physical steering and target-free candidate selection help reduce the remaining geometric defects at inference. We apply Blitz to AlphaFold 3 and Boltz-2, reducing denoising from 200 steps to eight. Because published few-step results use different benchmarks and scoring procedures, we compare both distilled models with their teachers and other few-step methods under a common evaluation protocol covering structural accuracy, interface quality, ligand placement, and stereochemical validity. Blitz retains teacher-level structural accuracy, with AF3-Blitz outperforming all evaluated few-step baselines and exceeding its teacher on several accuracy metrics.
#02Oct 16, 2026
cs.LG
Neural Expansion: A Unified Mechanism for How Deep Neural Networks Generalize
Chashi Mahiul Islam, Samuel Jacob Chacko, Mao Nishino and 2 more
Deep neural networks demonstrate remarkable generalization despite being highly over-parameterized, challenging traditional statistical learning theories. While several theoretical paradigms such as margin-based bounds, PAC-Bayesian analyses, and neural tangent kernels provide global explanations, they often lack mechanistic insight into how generalization emerges from training dynamics. We introduce Neural Expansion, a unified geometric framework that characterizes generalization through the expansion of directionally-selective ray coverage in the input space. Using Generalization Intervals (GIs), we quantify direction-specific regions around training samples where the model's predictions remain stable. Our extensive empirical studies across diverse architectures and datasets reveal that training leads to progressive expansion of ray coverage, particularly along directions with low Jacobian singular values. This mechanism helps explain a large fraction of correctly classified test inputs, adversarial examples, and even mislabeled or out-of-distribution samples through the geometry of ray coverage rather than instance-level memorization. By connecting input-space curvature to predictive behavior, our framework provides a mechanistic foundation that complements existing global theories of deep learning.
#03Oct 16, 2026
cs.LG
Universal Semantic Enhancement for Weakly Supervised Anomaly Detection
Siyu Zhou, Yuqin Xie, Hao Yuan and 1 more
Weakly supervised anomaly detection on tabular data is an essential task in many label-scarce applications, since tabular data is widely encountered and it is commonly observed in practice that only a limited number of labeled anomalies are available alongside abundant unlabeled samples. Most existing methods try to learn features that capture the inherent distribution patterns in the target domain. However, such features often struggle to provide a complete description of possible abnormal characteristics and are highly susceptible to overfitting the extremely scarce labels. To address this challenge, we propose a weakly supervised anomaly detection method based on universal semantic enhancement for tabular data, which fuses the universal knowledge from a pre-trained tabular foundation model with the domain-specific knowledge learned on the target dataset. The two types of knowledge are naturally complementary: universal semantics describe the common patterns of tabular data across domains, while the domain-specific features capture the inherent distributions of normal and anomalous behaviors in the target dataset. A prototype-conditioned modulation mechanism is then designed to effectively integrate the two types of features, allowing them to reinforce each other for improved anomaly detection. Extensive experiments on public datasets show that the proposed method outperforms competitive methods when only eight labeled anomalies are available in the training procedure.
#04Oct 16, 2026
cs.LG
LagNet: Lag-Structured Operators for Long-Term Time Series Forecasting
Zhenan Yu, Guangxin Jiang, Jiuyun Jiang and 1 more
Long-term time series forecasting maps a finite history window to an extended future horizon. Many existing models focus primarily on the design of input representations and model structures, while paying less attention to the structural form of the history-to-future forecasting operator itself. We examine this operator directly and find that, across model families, sensitivity matrices exhibit recurring diagonal patterns whose diagonals correspond to relative temporal lags. Motivated by this observation, we develop a framework for direct multi-step forecasting based on lag-structured temporal operators. Its basic building block, LagLayer, constructs a Toeplitz matrix by tying history-to-future connections with the same relative lag and incorporates horizon-wise and history-wise scaling coefficients to relax exact sharing. This design enables LagLayer to serve as an effective replacement for temporal linear layers in existing forecasting models. Stacking LagLayer modules with activations and multiple feature maps yields LagNet. Experiments on long-term time series forecasting benchmarks show that our method is competitive with strong baselines, while sensitivity matrix diagnostics and limited-data experiments demonstrate that LagLayer provides an effective and sample-efficient alternative to a linear layer.
#05Oct 16, 2026
cs.LG
Escaping Parameter Space: Tight Generalization Bounds via Representation Quality
Niclas Göring, Shuofeng Zhang, Branton DeMoss and 1 more
We derive a tight generalization bound for deterministic neural We derive a tight generalization bound for deterministic neural networks based on their last hidden layer representations. By evaluating representation quality with a parameter-free $k$-nearest-neighbor ($k$-NN) classifier, our certificate avoids traditional parameter-space complexity measures, KL divergences to a posterior, weight norms, and compression. The bound is tight: trained from scratch, it reaches an 8.0 percentage point gap to test error on CIFAR-10 (ResNet-18) and yields the first non-vacuous certificates we are aware of on CIFAR-100; with frozen DINOv2 representations, it certifies at 1.4\% on CIFAR-10 and 23.1\% on 1,000-class ImageNet. It decomposes additively into three empirical, independently measurable quantities: local class geometry ($k$-NN decoder error), decoder-network agreement, and training stability. This allows the bound to act as a diagnostic tool: we demonstrate that actively destroying local class geometry eliminates generalization while leaving dataset memorization intact, identifying class geometry as a causally relevant mechanism for generalization. Finally, we show that learned representations are significantly less sensitive to weight noise than linear readouts, suggesting why parameter-space certificates often struggle to remain tight.