We demonstrate and characterize a first-principles approach to modeling the mass action dynamics of metabolism. Starting from a basic definition of entropy expressed as a multinomial probability density using Boltzmann probabilities with standard chemical potentials, we derive and compare the free energy dissipation and the entropy production rates. We express the relation between the entropy production and the chemical master equation for modeling metabolism, which unifies chemical kinetics and chemical thermodynamics. Subsequent implementation of an maximum free energy dissipation model for systems of coupled reactions is accomplished by using an approximation to the Marcelin equation for mass action kinetics that maximizes the entropy production. Because prediction uncertainty with respect to parameter variability is frequently a concern with mass action models utilizing rate constants, we compare and contrast the maximum entropy production model, which has its own set of rate parameters, to a population of standard mass action models in which the rate constants are randomly chosen. We show that a maximum entropy production model is characterized by a high probability of free energy dissipation rate, and likewise entropy production rate, relative to other models. We then characterize the variability of the maximum entropy production predictions with respect to uncertainties in parameters (standard free energies of formation) and with respect to ionic strengths typically found in a cell.

Materials with high thermal conductivity are needed to conduct heat away from hot spots in high power electronics and optoelectronic devices. Cubic boron arsenide (c-BAs) has a high thermal conductivity due to its special phonon dispersion relation. Previous experimental studies of c-BAs report a room-temperature thermal conductivity between 1000 and 1300 W m-1 K-1. We synthesized high purity isotopically enriched c-BAs single crystals with room-temperature thermal conductivity of around 1500 W m-1 K-1. Using time-domain thermoreflectance (TDTR), we measured thermal conductivity and found a 1/T2 temperature dependence between 300 K and 600 K - slightly stronger than predictions from state-of-the-art theoretical models. Brillouin and Raman scattering revealed minimal changes in phonon frequencies over the same temperature range, suggesting that the observed 1/T2 dependence is not caused by temperature dependent changes in phonon dispersion. To probe defect densities in the BAs crystals we studied, we conducted transient reflectivity microscopy (TRM) measurements of absorption at sub-bandgap photon energies. We observe a correlation between TRM signal intensity and thermal conductivity. Notably, samples with thermal conductivity near 1500 W m-1 K-1 still exhibited nonzero TRM signals, suggesting the presence of defects despite the high thermal conductivity.

Computer-Use Agents (CUAs) are an increasingly deployed class of agents that take actions on GUIs to accomplish user goals. In this paper, we show that CUAs consistently exhibit Blind Goal-Directedness (BGD): a bias to pursue goals regardless of feasibility, safety, reliability, or context. We characterize three prevalent patterns of BGD: (i) lack of contextual reasoning, (ii) assumptions and decisions under ambiguity, and (iii) contradictory or infeasible goals. We develop BLIND-ACT, a benchmark of 90 tasks capturing these three patterns. Built on OSWorld, BLIND-ACT provides realistic environments and employs LLM-based judges to evaluate agent behavior, achieving 93.75% agreement with human annotations. We use BLIND-ACT to evaluate nine frontier models, including Claude Sonnet and Opus 4, Computer-Use-Preview, and GPT-5, observing high average BGD rates (80.8%) across them. We show that BGD exposes subtle risks that arise even when inputs are not directly harmful. While prompting-based interventions lower BGD levels, substantial risk persists, highlighting the need for stronger training- or inference-time interventions. Qualitative analysis reveals observed failure modes: execution-first bias (focusing on how to act over whether to act), thought-action disconnect (execution diverging from reasoning), and request-primacy (justifying actions due to user request). Identifying BGD and introducing BLIND-ACT establishes a foundation for future research on studying and mitigating this fundamental risk and ensuring safe CUA deployment.

We introduce UniOcc, a comprehensive, unified benchmark and toolkit for occupancy forecasting (i.e., predicting future occupancies based on historical information) and occupancy prediction (i.e., predicting current-frame occupancy from camera images. UniOcc unifies the data from multiple real-world datasets (i.e., nuScenes, Waymo) and high-fidelity driving simulators (i.e., CARLA, OpenCOOD), providing 2D/3D occupancy labels and annotating innovative per-voxel flows. Unlike existing studies that rely on suboptimal pseudo labels for evaluation, UniOcc incorporates novel evaluation metrics that do not depend on ground-truth labels, enabling robust assessment on additional aspects of occupancy quality. Through extensive experiments on state-of-the-art models, we demonstrate that large-scale, diverse training data and explicit flow information significantly enhance occupancy prediction and forecasting performance. Our data and code are available at this https URL.

In recent years, there has been increasing attention on the capabilities of large models, particularly in handling complex tasks that small-scale models are unable to perform. Notably, large language models (LLMs) have demonstrated ``intelligent'' abilities such as complex reasoning and abstract language comprehension, reflecting cognitive-like behaviors. However, current research on emergent abilities in large models predominantly focuses on the relationship between model performance and size, leaving a significant gap in the systematic quantitative analysis of the internal structures and mechanisms driving these emergent abilities. Drawing inspiration from neuroscience research on brain network structure and self-organization, we propose (i) a general network representation of large models, (ii) a new analytical framework, called Neuron-based Multifractal Analysis (NeuroMFA), for structural analysis, and (iii) a novel structure-based metric as a proxy for emergent abilities of large models. By linking structural features to the capabilities of large models, NeuroMFA provides a quantitative framework for analyzing emergent phenomena in large models. Our experiments show that the proposed method yields a comprehensive measure of network's evolving heterogeneity and organization, offering theoretical foundations and a new perspective for investigating emergent abilities in large models.

Mobile robots navigating in crowds trained using reinforcement learning are known to suffer performance degradation when faced with out-of-distribution scenarios. We propose that by properly accounting for the uncertainties of pedestrians, a robot can learn safe navigation policies that are robust to distribution shifts. Our method augments agent observations with prediction uncertainty estimates generated by adaptive conformal inference, and it uses these estimates to guide the agent's behavior through constrained reinforcement learning. The system helps regulate the agent's actions and enables it to adapt to distribution shifts. In the in-distribution setting, our approach achieves a 96.93% success rate, which is over 8.80% higher than the previous state-of-the-art baselines with over 3.72 times fewer collisions and 2.43 times fewer intrusions into ground-truth human future trajectories. In three out-of-distribution scenarios, our method shows much stronger robustness when facing distribution shifts in velocity variations, policy changes, and transitions from individual to group dynamics. We deploy our method on a real robot, and experiments show that the robot makes safe and robust decisions when interacting with both sparse and dense crowds. Our code and videos are available on this https URL.

Nowadays, regulatory compliance has become a cornerstone of corporate governance, ensuring adherence to systematic legal frameworks. At its core, financial regulations often comprise highly intricate provisions, layered logical structures, and numerous exceptions, which inevitably result in labor-intensive or comprehension challenges. To mitigate this, recent Regulatory Technology (RegTech) and Large Language Models (LLMs) have gained significant attention in automating the conversion of regulatory text into executable compliance logic. However, their performance remains suboptimal particularly when applied to Chinese-language financial regulations, due to three key limitations: (1) incomplete domain-specific knowledge representation, (2) insufficient hierarchical reasoning capabilities, and (3) failure to maintain temporal and logical coherence. One promising solution is to develop a domain specific and code-oriented datasets for model training. Existing datasets such as LexGLUE, LegalBench, and CODE-ACCORD are often English-focused, domain-mismatched, or lack fine-grained granularity for compliance code generation. To fill these gaps, we present Compliance-to-Code, the first large-scale Chinese dataset dedicated to financial regulatory compliance. Covering 1,159 annotated clauses from 361 regulations across ten categories, each clause is modularly structured with four logical elements-subject, condition, constraint, and contextual information-along with regulation relations. We provide deterministic Python code mappings, detailed code reasoning, and code explanations to facilitate automated auditing. To demonstrate utility, we present FinCheck: a pipeline for regulation structuring, code generation, and report generation.

The Kolmogorov-Arnold (KA) representation theorem constructs universal, but highly non-smooth inner functions (the first layer map) in a single (non-linear) hidden layer neural network. Such universal functions have a distinctive local geometry, a "texture," which can be characterized by the inner function's Jacobian $J({\mathbf{x}})$, as $\mathbf{x}$ varies over the data. It is natural to ask if this distinctive KA geometry emerges through conventional neural network optimization. We find that indeed KA geometry often is produced when training vanilla single hidden layer neural networks. We quantify KA geometry through the statistical properties of the exterior powers of $J(\mathbf{x})$: number of zero rows and various observables for the minor statistics of $J(\mathbf{x})$, which measure the scale and axis alignment of $J(\mathbf{x})$. This leads to a rough understanding for where KA geometry occurs in the space of function complexity and model hyperparameters. The motivation is first to understand how neural networks organically learn to prepare input data for later downstream processing and, second, to learn enough about the emergence of KA geometry to accelerate learning through a timely intervention in network hyperparameters. This research is the "flip side" of KA-Networks (KANs). We do not engineer KA into the neural network, but rather watch KA emerge in shallow MLPs.

Out-of-distribution (OOD) detection is critical for the safe deployment of machine learning systems in safety-sensitive domains. Diffusion models have recently emerged as powerful generative models, capable of capturing complex data distributions through iterative denoising. Building on this progress, recent work has explored their potential for OOD detection. We propose EigenScore, a new OOD detection method that leverages the eigenvalue spectrum of the posterior covariance induced by a diffusion model. We argue that posterior covariance provides a consistent signal of distribution shift, leading to larger trace and leading eigenvalues on OOD inputs, yielding a clear spectral signature. We further provide analysis explicitly linking posterior covariance to distribution mismatch, establishing it as a reliable signal for OOD detection. To ensure tractability, we adopt a Jacobian-free subspace iteration method to estimate the leading eigenvalues using only forward evaluations of the denoiser. Empirically, EigenScore achieves SOTA performance, with up to 5% AUROC improvement over the best baseline. Notably, it remains robust in near-OOD settings such as CIFAR-10 vs CIFAR-100, where existing diffusion-based methods often fail.

Denoising diffusion models enable conditional generation and density modeling of complex relationships like images and text. However, the nature of the learned relationships is opaque making it difficult to understand precisely what relationships between words and parts of an image are captured, or to predict the effect of an intervention. We illuminate the fine-grained relationships learned by diffusion models by noticing a precise relationship between diffusion and information decomposition. Exact expressions for mutual information and conditional mutual information can be written in terms of the denoising model. Furthermore, pointwise estimates can be easily estimated as well, allowing us to ask questions about the relationships between specific images and captions. Decomposing information even further to understand which variables in a high-dimensional space carry information is a long-standing problem. For diffusion models, we show that a natural non-negative decomposition of mutual information emerges, allowing us to quantify informative relationships between words and pixels in an image. We exploit these new relations to measure the compositional understanding of diffusion models, to do unsupervised localization of objects in images, and to measure effects when selectively editing images through prompt interventions.

Since its inception in "Attention Is All You Need", transformer architecture has led to revolutionary advancements in NLP. The attention layer within the transformer admits a sequence of input tokens $X$ and makes them interact through pairwise similarities computed as softmax$(XQK^\top X^\top)$, where $(K,Q)$ are the trainable key-query parameters. In this work, we establish a formal equivalence between the optimization geometry of self-attention and a hard-margin SVM problem that separates optimal input tokens from non-optimal tokens using linear constraints on the outer-products of token pairs. This formalism allows us to characterize the implicit bias of 1-layer transformers optimized with gradient descent: (1) Optimizing the attention layer with vanishing regularization, parameterized by $(K,Q)$, converges in direction to an SVM solution minimizing the nuclear norm of the combined parameter $W=KQ^\top$. Instead, directly parameterizing by $W$ minimizes a Frobenius norm objective. We characterize this convergence, highlighting that it can occur toward locally-optimal directions rather than global ones. (2) Complementing this, we prove the local/global directional convergence of gradient descent under suitable geometric conditions. Importantly, we show that over-parameterization catalyzes global convergence by ensuring the feasibility of the SVM problem and by guaranteeing a benign optimization landscape devoid of stationary points. (3) While our theory applies primarily to linear prediction heads, we propose a more general SVM equivalence that predicts the implicit bias with nonlinear heads. Our findings are applicable to arbitrary datasets and their validity is verified via experiments. We also introduce several open problems and research directions. We believe these findings inspire the interpretation of transformers as a hierarchy of SVMs that separates and selects optimal tokens.