arXiv:2506.19960v2 Announce Type: replace-cross Abstract: Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multireference methods in particular suffer from large computational cost, which under the normal paradigm has to be paid anew for each system at a full price, ignoring commonalities in electronic structure across molecules. Quantum Monte Carlo with deep neural networks uniquely offers to exploit such commonalities by pretraining transferable wavefunction models, but all such attempts were so far limited in scope. Here, we bring this paradigm to fruition with Orbformer, a transferable wavefunction model pretrained on 22,000 equilibrium and dissociating structures that can be fine-tuned on unseen molecules reaching an accuracy-cost ratio rivalling classical multireference methods. On established benchmarks as well as more challenging bond dissociations and Diels-Alder reactions, Orbformer is the only method that consistently converges to chemical accuracy (1 kcal/mol). This work turns the idea of amortizing the cost of solving the Schr\"odinger equation over many molecules into a practical approach in quantum chemistry.

arXiv:2605.23440v2 Announce Type: replace-cross Abstract: Joint Entity and Relation Extraction (JERE) is highly susceptible to weak generalization due to low-quality training data. Data augmentation is a common strategy to enhance model generalization across different domains. However, existing data augmentation methods often overlook text relevance and may disrupt semantic structures and dependencies, making it difficult to generate effective augmented data for improving model generalization. In this paper, we propose Structured Semantic Data Augmentation (SSDAU), a novel method designed to preserve the semantic structure of text during augmentation. SSDAU segments text based on entity labels and employs an encoder to capture semantic features of entities through context awareness. It then performs entity semantic restructuring to generate augmented data. To distinguish semantically similar entities, SSDAU fuses contextualized embeddings with traditional similarity scores. To mitigate potential topic ambiguity and information loss, we apply the BERTTopic model to filter out irrelevant topics, ensuring topic consistency. We evaluate SSDAU on datasets with different annotation types and compare its performance on five representative JERE models against seven popular data augmentation baselines. Experiments demonstrate that SSDAU generates semantically consistent data with superior robustness against ambiguity (8.26% F1 decrease vs. 31.91% for baselines), significantly outperforming all existing methods across all metrics.

arXiv:2603.07388v1 Announce Type: cross Abstract: Explaining out-of-distribution generalization has been a central problem in epistemology since Goodman's "grue" puzzle in 1946. Today it's a central problem in machine learning, including AI alignment. Here we propose a principled account of OOD generalization with three main ingredients. First, the world is always presented to experience not as an amorphous mass, but via distinguished features (for example, visual and auditory channels). Second, Occam's Razor favors hypotheses that are "sparse," meaning that they depend on as few features as possible. Third, sparse hypotheses will generalize from a training to a test distribution, provided the two distributions sufficiently overlap on their restrictions to the features that are either actually relevant or hypothesized to be. The two distributions could diverge arbitrarily on other features. We prove a simple theorem that formalizes the above intuitions, generalizing the classic sample complexity bound of Blumer et al. to an OOD context. We then generalize sparse classifiers to subspace juntas, where the ground truth classifier depends solely on a low-dimensional linear subspace of the features.

arXiv:2603.01012v2 Announce Type: replace-cross Abstract: Repository-scale code reasoning is a cornerstone of modern AI-assisted software engineering, enabling Large Language Models (LLMs) to handle complex workflows from program comprehension to complex debugging. However, balancing accuracy with context cost remains a significant bottleneck, as existing agentic approaches often waste computational resources through inefficient, iterative full-text exploration. To address this, we introduce FastCode, a framework that decouples repository exploration from content consumption. FastCode utilizes a structural scouting mechanism to navigate a lightweight semantic-structural map of the codebase, allowing the system to trace dependencies and pinpoint relevant targets without the overhead of full-text ingestion. By leveraging structure-aware navigation tools regulated by a cost-aware policy, the framework constructs high-value contexts in a single, optimized step. Extensive evaluations on the SWE-QA, LongCodeQA, LOC-BENCH, and GitTaskBench benchmarks demonstrate that FastCode consistently outperforms state-of-the-art baselines in reasoning accuracy while significantly reducing token consumption, validating the efficiency of scouting-first strategies for large-scale code reasoning. Source code is available at https://github.com/HKUDS/FastCode.