Given a trained neural network, can any specified output be generated by some input? Equivalently, does the network correspond to a function that is surjective? In generative models, surjectivity implies that any output, including harmful or undesirable content, can in principle be generated by the networks, raising concerns about model safety and jailbreak vulnerabilities. In this paper, we prove that many fundamental building blocks of modern neural architectures, such as networks with pre-layer normalization and linear-attention modules, are almost always surjective. As corollaries, widely used generative frameworks, including GPT-style transformers and diffusion models with deterministic ODE solvers, admit inverse mappings for arbitrary outputs. By studying surjectivity of these modern and commonly used neural architectures, we contribute a formalism that sheds light on their unavoidable vulnerability to a broad class of adversarial attacks.

Partial differential equations (PDEs) underpin the modeling of many natural and engineered systems. It can be convenient to express such models as neural PDEs rather than using traditional numerical PDE solvers by replacing part or all of the PDE's governing equations with a neural network representation. Neural PDEs are often easier to differentiate, linearize, reduce, or use for uncertainty quantification than the original numerical solver. They are usually trained on solution trajectories obtained by long time integration of the PDE solver. Here we propose a more sample-efficient data-augmentation strategy for generating neural PDE training data from a computer model by space-filling sampling of local "stencil" states. This approach removes a large degree of spatiotemporal redundancy present in trajectory data and oversamples states that may be rarely visited but help the neural PDE generalize across the state space. We demonstrate that accurate neural PDE stencil operators can be learned from synthetic training data generated by the computational equivalent of 10 timesteps' worth of numerical simulation. Accuracy is further improved if we assume access to a single full-trajectory simulation from the computer model, which is typically available in practice. Across several PDE systems, we show that our data-augmented synthetic stencil data yield better trained neural stencil operators, with clear performance gains compared with naively sampled stencil data from simulation trajectories.

Time series classification is a task of paramount importance, as this kind of data often arises in safety-critical applications. However, it is typically tackled with black-box deep learning methods, making it hard for humans to understand the rationale behind their output. To take on this challenge, we propose a neuro-symbolic framework that unifies classification and explanation through direct embedding of trajectories into a space of Signal Temporal Logic (STL) concepts. By introducing a novel STL-inspired kernel that maps raw time series to their alignment with predefined STL formulae, our model jointly optimises for accuracy and interpretability, as each prediction is accompanied by the most relevant logical concepts that characterise it. This enables classification grounded in human-interpretable temporal patterns and produces both local and global symbolic explanations. Early results show competitive performance while offering high-quality logical justifications for model decisions.

Domain Generalized Semantic Segmentation (DGSS) focuses on training a model using labeled data from a source domain, with the goal of achieving robust generalization to unseen target domains during inference. A common approach to improve generalization is to augment the source domain with synthetic data generated by diffusion models (DMs). However, the generated images often contain structural or semantic defects due to training imperfections. Training segmentation models with such flawed data can lead to performance degradation and error accumulation. To address this issue, we propose to integrate inverse evolution layers (IELs) into the generative process. IELs are designed to highlight spatial discontinuities and semantic inconsistencies using Laplacian-based priors, enabling more effective filtering of undesirable generative patterns. Based on this mechanism, we introduce IELDM, an enhanced diffusion-based data augmentation framework that can produce higher-quality images. Furthermore, we observe that the defect-suppression capability of IELs can also benefit the segmentation network by suppressing artifact propagation. Based on this insight, we embed IELs into the decoder of the DGSS model and propose IELFormer to strengthen generalization capability in cross-domain scenarios. To further strengthen the model's semantic consistency across scales, IELFormer incorporates a multi-scale frequency fusion (MFF) module, which performs frequency-domain analysis to achieve structured integration of multi-resolution features, thereby improving cross-scale coherence. Extensive experiments on benchmark datasets demonstrate that our approach achieves superior generalization performance compared to existing methods. Introduction Deep neural networks (DNNs) have achieved remarkable success in dense prediction tasks such as semantic segmentation [1-3], particularly when the training and testing data share the same distribution.

Academic choice is crucial in U.S. undergraduate education, allowing students significant freedom in course selection. However, navigating the complex academic environment is challenging due to limited information, guidance, and an overwhelming number of choices, compounded by time restrictions and the high demand for popular courses. Although career counselors exist, their numbers are insufficient, and course recommendation systems, though personalized, often lack insight into student perceptions and explanations to assess course relevance. In this paper, a deep learning-based concept extraction model is developed to efficiently extract relevant concepts from course descriptions to improve the recommendation process. Using this model, the study examines the effects of skill-based explanations within a serendipitous recommendation framework, tested through the AskOski system at the University of California, Berkeley. The findings indicate that these explanations not only increase user interest, particularly in courses with high unexpectedness, but also bolster decision-making confidence. This underscores the importance of integrating skill-related data and explanations into educational recommendation systems.

Quantization enables efficient deployment of large language models (LLMs) in resource-constrained environments by significantly reducing memory and computation costs. While quantized LLMs often maintain performance on perplexity and zero-shot tasks, their impact on truthfulness-whether generating truthful or deceptive responses-remains largely unexplored. In this work, we introduce TruthfulnessEval, a comprehensive evaluation framework for assessing the truthfulness of quantized LLMs across three dimensions: (1) Truthfulness on Logical Reasoning; (2) Truthfulness on Common Sense; and (3) Truthfulness on Imitative Falsehoods. Using this framework, we examine mainstream quantization techniques (ranging from 4-bit to extreme 2-bit) across several open-source LLMs. Surprisingly, we find that while quantized models retain internally truthful representations, they are more susceptible to producing false outputs under misleading prompts. To probe this vulnerability, we test 15 rephrased variants of "honest", "neutral" and "deceptive" prompts and observe that "deceptive" prompts can override truth-consistent behavior, whereas "honest" and "neutral" prompts maintain stable outputs. Further, we reveal that quantized models "know" the truth internally yet still produce false outputs when guided by "deceptive" prompts via layer-wise probing and PCA visualizations. Our findings provide insights into future designs of quantization-aware alignment and truthfulness interventions.

The Point Machine (PM) is a critical piece of railway equipment that switches train routes by diverting tracks through a switchblade. As with any critical safety equipment, a failure will halt operations leading to service disruptions; therefore, pre-emptive maintenance may avoid unnecessary interruptions by detecting anomalies before they become failures. Previous work relies on several inputs and crafting custom features by segmenting the signal. This not only adds additional requirements for data collection and processing, but it is also specific to the PM technology, the installed locations and operational conditions limiting scalability. Based on the available maintenance records, the main failure causes for PM are obstacles, friction, power source issues and misalignment. Those failures affect the energy consumption pattern of PMs, altering the usual (or healthy) shape of the power signal during the PM movement. In contrast to the current state-of-the-art, our method requires only one input. We apply a deep learning model to the power signal pattern to classify if the PM is nominal or associated with any failure type, achieving >99.99\% precision, <0.01\% false positives and negligible false negatives. Our methodology is generic and technology-agnostic, proven to be scalable on several electromechanical PM types deployed in both real-world and test bench environments. Finally, by using conformal prediction the maintainer gets a clear indication of the certainty of the system outputs, adding a confidence layer to operations and making the method compliant with the ISO-17359 standard.

Accurate prediction of protein-ligand interactions is essential for computer-aided drug discovery. However, existing methods often fail to capture solvent-dependent conformational changes and lack the ability to jointly learn multiple related tasks. To address these limitations, we introduce a pre-training method that incorporates ligand conformational ensembles generated under diverse solvent conditions as augmented input. This design enables the model to learn both structural flexibility and environmental context in a unified manner. The training process integrates molecular reconstruction to capture local geometry, interatomic distance prediction to model spatial relationships, and contrastive learning to build solvent-invariant molecular representations. Together, these components lead to significant improvements, including a 3.7% gain in binding affinity prediction, an 82% success rate on the PoseBusters Astex docking benchmarks, and an area under the curve of 97.1% in virtual screening. The framework supports solvent-aware, multi-task modeling and produces consistent results across benchmarks. A case study further demonstrates sub-angstrom docking accuracy with a root-mean-square deviation of 0.157 angstroms, offering atomic-level insight into binding mechanisms and advancing structure-based drug design.

Spatial transcriptomics enables simultaneous measurement of gene expression and tissue morphology, offering unprecedented insights into cellular organization and disease mechanisms. However, the field lacks comprehensive benchmarks for evaluating multimodal learning methods that leverage both histology images and gene expression data. Here, we present HESCAPE, a large-scale benchmark for cross-modal contrastive pretraining in spatial transcriptomics, built on a curated pan-organ dataset spanning 6 different gene panels and 54 donors. We systematically evaluated state-of-the-art image and gene expression encoders across multiple pretraining strategies and assessed their effectiveness on two downstream tasks: gene mutation classification and gene expression prediction. Our benchmark demonstrates that gene expression encoders are the primary determinant of strong representational alignment, and that gene models pretrained on spatial transcriptomics data outperform both those trained without spatial data and simple baseline approaches. However, downstream task evaluation reveals a striking contradiction: while contrastive pretraining consistently improves gene mutation classification performance, it degrades direct gene expression prediction compared to baseline encoders trained without cross-modal objectives. We identify batch effects as a key factor that interferes with effective cross-modal alignment. Our findings highlight the critical need for batch-robust multimodal learning approaches in spatial transcriptomics. To accelerate progress in this direction, we release HESCAPE, providing standardized datasets, evaluation protocols, and benchmarking tools for the community

Scientific reasoning is critical for developing AI scientists and supporting human researchers in advancing the frontiers of natural science discovery. However, the open-source community has primarily focused on mathematics and coding while neglecting the scientific domain, largely due to the absence of open, large-scale, high-quality, verifiable scientific reasoning datasets. To bridge this gap, we first present TextbookReasoning, an open dataset featuring truthful reference answers extracted from 12k university-level scientific textbooks, comprising 650k reasoning questions spanning 7 scientific disciplines. We further introduce MegaScience, a large-scale mixture of high-quality open-source datasets totaling 1.25 million instances, developed through systematic ablation studies that evaluate various data selection methodologies to identify the optimal subset for each publicly available scientific dataset. Meanwhile, we build a comprehensive evaluation system covering diverse subjects and question types across 15 benchmarks, incorporating comprehensive answer extraction strategies to ensure accurate evaluation metrics. Our experiments demonstrate that our datasets achieve superior performance and training efficiency with more concise response lengths compared to existing open-source scientific datasets. Furthermore, we train Llama3.1, Qwen2.5, and Qwen3 series base models on MegaScience, which significantly outperform the corresponding official instruct models in average performance. In addition, MegaScience exhibits greater effectiveness for larger and stronger models, suggesting a scaling benefit for scientific tuning. We release our data curation pipeline, evaluation system, datasets, and seven trained models to the community to advance scientific reasoning research.