We present Adjacent Possible Exploration (APE), a selective fine-tuning method for adapting large language models that systematically explores parameter modifications while maintaining model stability. Inspired by evolutionary optimization principles, APE evaluates multiple candidate parameter updates through fine-tuning on small data subsets and accepts only those exceeding a performance threshold. Unlike standard fine-tuning that follows single gradient directions, APE implements a filtered selection process that prevents destabilizing parameter changes while enabling systematic improvement. Our method achieves 33.9\% BLEU improvement and 36.2\% perplexity reduction on news summarization tasks while using minimal computational resources. The approach provides a practical framework for controlled model adaptation that balances performance gains with representational stability.
The efficient computation of parametric solution sensitivities is a key challenge in the integration of learning-enhanced methods with nonlinear model predictive control, as their availability is crucial for many learning algorithms. This paper discusses the computation of solution sensitivities of general nonlinear programs using the implicit function theorem and smoothed optimality conditions treated in interior-point methods (IPM). We introduce sequential barrier quadratic programming (SBQP), which generalizes SQP with an IPM quadratic programming (QP) solver by allowing the barrier parameter to approach a prescribed nonnegative target value, recovering classical SQP when this target is zero. Previous works are limited to convex or unconstrained formulations, or lack an implementation for efficient sensitivity evaluation. The publication is accompanied by an efficient open-source implementation within the `acados` framework, providing both forward and adjoint sensitivities for general optimal control problems, achieving speedups exceeding 3x over the state-of-the-art solvers `mpc.pytorch` and `cvxpygen`.
Stochastic differential equations (SDEs) are a fundamental tool for modelling dynamic processes, including gene regulatory networks (GRNs), contaminant transport, financial markets, and image generation. However, learning the underlying SDE from data is a challenging task, especially if individual trajectories are not observable. Motivated by burgeoning research in single-cell datasets, we present the first comprehensive approach for jointly identifying the drift and diffusion of an SDE from its temporal marginals. Assuming linear drift and additive diffusion, we show that non-identifiability can only arise if the initial distribution possesses generalized rotational symmetries. We further prove that even if this condition holds, the drift and diffusion can almost always be recovered from the marginals. Additionally, we show that the causal graph of any SDE with additive diffusion can be recovered from the identified SDE parameters. To complement this theory, we adapt entropy-regularized optimal transport to handle anisotropic diffusion and introduce APPEX (Alternating Projection Parameter Estimation from $X_0$), an iterative algorithm designed to estimate the drift, diffusion, and causal graph of an additive noise SDE, solely from temporal marginals, and demonstrate its effectiveness on simulated data from linear additive noise SDEs.
Understanding the reasoning behind deep learning model predictions is crucial in cheminformatics and drug discovery, where molecular design determines their properties. However, current evaluation frameworks for Explainable AI (XAI) in this domain often rely on artificial datasets or simplified tasks, employing data-derived metrics that fail to capture the complexity of real-world scenarios and lack a direct link to explanation faithfulness. To address this, we introduce B-XAIC, a novel benchmark constructed from real-world molecular data and diverse tasks with known ground-truth rationales for assigned labels. Through a comprehensive evaluation using B-XAIC, we reveal limitations of existing XAI methods for Graph Neural Networks (GNNs) in the molecular domain. This benchmark provides a valuable resource for gaining deeper insights into the faithfulness of XAI, facilitating the development of more reliable and interpretable models.
We propose a robust Q-learning algorithm for Markov decision processes under model uncertainty when each state--action pair is associated with a finite ambiguity set of candidate transition kernels. This finite-measure framework enables user-designed uncertainty models, including competing fitted models and stress scenarios. {The learner observes successor states and their deterministic rewards from every candidate simulator, without requiring explicit knowledge of the transition probabilities or the reward function.} We establish almost sure convergence of the learned Q-function to the robust optimum, and derive a time-uniform high-probability error certificate that separates an observable empirical Bellman residual from transition-kernel estimation error. We also give quantitative finite-ambiguity approximation results for Wasserstein and parametric uncertainty models on finite state spaces. Numerical examples illustrate the effect of scenario selection and compare the tabular algorithm with robust value iteration.
Despite the numerous applications of convex constraints in Robotics, enforcing them within learning-based frameworks remains an open challenge. Existing techniques either fail to guarantee satisfaction at all times, or incur prohibitive computational costs. This paper presents RAYEN, a framework for imposing hard convex constraints on the output or latent variables of a neural network. RAYEN guarantees constraint satisfaction during both training and testing, for any input and any network weights. Unlike prior approaches, RAYEN avoids computationally expensive orthogonal projections, soft constraints, conservative approximations of the feasible set, and slow iterative corrections. RAYEN supports any combination of linear, convex quadratic, second-order cone (SOC), and linear matrix inequality (LMI) constraints, with negligible overhead compared to unconstrained networks. For instance, it imposes 1K quadratic constraints on a 1K-dimensional variable with only 8 ms of overhead compared to a network that does not enforce these constraints. An LMI constraint with 300x300 dense matrices on a 10K-dimensional variable can be guaranteed with only 12 ms additional overhead. When used in neural networks that approximate the solution of constrained trajectory optimization problems, RAYEN runs 20 to 7468 times faster than state-of-the-art algorithms, while guaranteeing constraint satisfaction at all times and achieving a near-optimal cost. Finally, we demonstrate RAYEN's ability to enforce actuator constraints on a learned locomotion policy by validating constraint satisfaction in both simulation and real-world experiments on a quadruped robot. The code is available at https://github.com/leggedrobotics/rayen
Much of the excitement in modern AI is driven by the observation that scaling up existing systems leads to better performance. But does better performance necessarily imply better internal representations? While the representational optimist assumes it must, this position paper challenges that view. We compare neural networks evolved through an open-ended search process to networks trained via conventional stochastic gradient descent (SGD) on the simple task of generating a single image. This minimal setup offers a unique advantage: each hidden neuron's full functional behavior can be easily visualized as an image, thus revealing how the network's output behavior is internally constructed neuron by neuron. The result is striking: while both networks produce the same output behavior, their internal representations differ dramatically. The SGD-trained networks exhibit a form of disorganization that we term fractured entangled representation (FER). Interestingly, the evolved networks largely lack FER, even approaching a unified factored representation (UFR). In large models, FER may be degrading core model capacities like generalization, creativity, and (continual) learning. Therefore, understanding and mitigating FER could be critical to the future of representation learning.
Detection transformers have recently shown promising object detection results and attracted increasing attention. However, how to develop effective domain adaptation techniques to improve its cross-domain performance remains unexplored and unclear. In this paper, we delve into this topic and empirically find that direct feature distribution alignment on the CNN backbone only brings limited improvements, as it does not guarantee domain-invariant sequence features in the transformer for prediction. To address this issue, we propose a novel Sequence Feature Alignment (SFA) method that is specially designed for the adaptation of detection transformers. Technically, SFA consists of a domain query-based feature alignment (DQFA) module and a token-wise feature alignment (TDA) module. In DQFA, a novel domain query is used to aggregate and align global context from the token sequence of both domains. DQFA reduces the domain discrepancy in global feature representations and object relations when deploying in the transformer encoder and decoder, respectively. Meanwhile, TDA aligns token features in the sequence from both domains, which reduces the domain gaps in local and instance-level feature representations in the transformer encoder and decoder, respectively. Besides, a novel bipartite matching consistency loss is proposed to enhance the feature discriminability for robust object detection. Experiments on three challenging benchmarks show that SFA outperforms state-of-the-art domain adaptive object detection methods. Code has been made available at: https://github.com/encounter1997/SFA.
High-quality matches between patients and primary care providers improve downstream health outcomes, yet provider turnover breaks these matches and forces patients to be reassigned. Health systems facing this problem must decide not only which providers to recommend, but how much choice to offer. Direct assignment avoids competition for scarce provider capacity but relies on noisy estimates of patient preferences; broader choice allows patients to correct these estimates using private information but can create costly coordination failures. We study this tradeoff through the design of fixed, personalized menus from which patients choose providers. We show that constructing the optimal menu is NP-hard and establish an information-theoretic lower bound. We find that offering each patient a single provider matches this bound up to a constant factor, while unrestricted choice can perform arbitrarily poorly. However, we show that additional choice improves on single-provider assignment when the system cannot reliably distinguish among a patient's alternatives. We formalize this tradeoff through two forms of loss: menu loss, which arises when menus offer too few options, and coordination loss, which arises when scarce capacity is exposed to too much choice. Motivated by this decomposition, we develop the Scenario-Averaged Marginals (SAM) algorithm, which tailors menus based on provider shadow prices so choice is offered only when utility exceeds the capacity cost. We identify sufficient conditions which SAM's regret matches the lower bound, namely when patients have valuable alternatives and offered menus don't create competition for scarce capacity. In a semi-synthetic environment calibrated to a provider network using Medicare data, SAM improves total utility by up to 19% over single-provider assignment as preference uncertainty grows, while improving utility for the least-served ZIP codes.
The increase in high-dimensional multiomics data demands advanced integration models to capture the complexity of human diseases. Graph-based deep learning integration models, despite their promise, struggle with small patient cohorts and high-dimensional features, often applying independent feature selection without modeling relationships among omics. Furthermore, conventional graph-based omics models focus on homogeneous graphs, lacking multiple types of nodes and edges to capture diverse structures. We introduce a Heterogeneous Graph ATtention network for omics integration (HeteroGATomics) to improve cancer diagnosis. HeteroGATomics performs multimodal feature selection through a multi-agent system, creating dedicated networks of feature and patient similarity for each omics modality. These networks are then combined into one heterogeneous graph for learning holistic omics-specific representations and integrating predictions across modalities. Experiments on three cancer multiomics datasets show that HeteroGATomics outperforms baseline methods across most evaluation metrics in cancer diagnosis. External validation on an independent breast cancer cohort further demonstrates its generalizability, where HeteroGATomics outperforms graph-based multiomics integration methods across evaluation metrics. Moreover, HeteroGATomics enhances interpretability by identifying important biomarkers contributing to the diagnosis outcomes.
Natural gradient descent, and the preconditioned optimizers which have followed from it, correct gradient descent by estimating curvature and applying its inverse to the gradient. For any single layer of a deep neural network, this correction can be shown to approximately separate into two factors: one which accounts for correlations in the gradient signal, and one which accounts for correlations in the data arriving at that layer. Herein we show that this second factor can be expressed as a change of basis rather than of curvature and, considered thus, it can be removed from the optimizer entirely and placed within the network itself. Specifically, we show that, once forward weights are corrected, right-sided natural gradient descent can be implemented in a form which has three exactly equivalent forms: a gradient preconditioner, a decorrelating linear transform in the forward pass, or a set of recurrent dynamics in which all updates are Hebbian and rely only upon locally available signals. The (recurrent) decorrelation method we discover aligns closely with proposed methods for inhibitory learning and homeostatic plasticity in the brain. Notably, our transform requires no matrix inverse, no matrix decomposition, and no information beyond that which is available at an individual synapse. It can therefore be applied in distributed and physically constrained systems, including neuromorphic hardware and nervous systems, where existing preconditioners cannot. We demonstrate its effectiveness empirically in convolutional and residual network models while significantly improving a range of approximate biologically plausible methods for credit assignment.
Preserving the privacy of preferences (or rewards) of a sequential decision-making agent when decisions are observable is crucial in many physical and cybersecurity domains. For instance, in wildlife monitoring, agents must allocate patrolling resources without revealing animal locations to poachers. This paper addresses privacy preservation in planning over a sequence of actions in MDPs, where the reward function represents the preference structure to be protected. Observers can use Inverse RL (IRL) to learn these preferences, making this a challenging task. Current research on differential privacy in reward functions fails to ensure guarantee on the minimum expected reward and offers theoretical guarantees that are inadequate against IRL-based observers. To bridge this gap, we propose a novel approach rooted in the theory of deception. Deception includes two models: dissimulation (hiding the truth) and simulation (showing the wrong). Our first contribution theoretically demonstrates significant privacy leaks in existing dissimulation-based methods. Our second contribution is a novel RL-based planning algorithm that uses simulation to effectively address these privacy concerns while ensuring a guarantee on the expected reward. Experiments on multiple benchmark problems show that our approach outperforms previous methods in preserving reward function privacy.
Robust subspace estimation is fundamental to many machine learning and data analysis tasks. Iteratively Reweighted Least Squares (IRLS) is an elegant and empirically effective approach to this problem, yet its theoretical properties remain poorly understood. This paper establishes that, under deterministic conditions, a variant of IRLS with dynamic smoothing regularization converges linearly to the underlying subspace from any initialization. We extend these guarantees to affine subspace estimation, a setting that lacks prior recovery theory. Additionally, we illustrate the practical benefits of IRLS through an application to low-dimensional neural network training. Our results provide the first global convergence guarantees for IRLS in robust subspace recovery and, more broadly, for nonconvex IRLS on a Riemannian manifold.
This textbook gives a systematic treatment of statistical machine learning for astronomical research, based on Bayesian inference. It shows how modern data analysis techniques connect to classical statistical methods and follow from familiar statistical principles. The Bayesian perspective, used throughout, gives priority to uncertainty quantification and statistical rigor, which scientific inference in astronomy needs. The textbook progresses from probability theory and Bayesian inference through supervised learning, including linear regression with measurement uncertainties, logistic regression and classification. Unsupervised learning topics cover Principal Component Analysis and clustering methods. We then introduce sampling and Markov Chain Monte Carlo, followed by Gaussian Processes as probabilistic nonparametric methods and neural networks in the broader statistical context. Our theory-focused approach derives each method from first principles with complete mathematical development and then shows its astronomical applications. We put statistical insight first and explain why algorithms work, when they are appropriate, and how they connect to broader statistical principles. From a solid grounding in classical methods and their theory, the treatment leads to modern techniques such as neural networks. With this grounding, readers can apply the methods to astronomical research with proper attention to assumptions, limits and uncertainty propagation, as large astronomical surveys require. The 22 companion tutorials apply the methods to astronomical data in Jupyter notebooks.
We introduce dro, an open-source Python library for distributionally robust optimization (DRO) for regression and classification problems. The library implements 15 DRO formulations and 9 backbone models, enabling 85 distinct DRO methods. Furthermore, dro is compatible with both scikit-learn and PyTorch through a unified interface, and uses approximation techniques to reduce runtime for some computationally demanding formulations. Comprehensive documentation is available at https://python-dro.org.
Fingerspelling is a significant component of Sign Language (SL), allowing the interpretation of proper names, characterized by fast hand movements during signing. Although previous works on fingerspelling recognition have focused on processing the temporal dimension of videos, there remains room for improving the accuracy of these approaches. This paper introduces HandReader, a group of three architectures designed to address the fingerspelling recognition task. HandReader$_{RGB}$ employs the novel Temporal Shift-Adaptive Module (TSAM) to process RGB features from videos of varying lengths while preserving important sequential information. HandReader$_{KP}$ is built on the proposed Temporal Pose Encoder (TPE) operated on keypoints as tensors. Such keypoints composition in a batch allows the encoder to pass them through 2D and 3D convolution layers, utilizing temporal and spatial information and accumulating keypoints coordinates. We also introduce HandReader_RGB+KP - architecture with a joint encoder to benefit from RGB and keypoint modalities. Each HandReader model possesses distinct advantages and achieves state-of-the-art results on the ChicagoFSWild and ChicagoFSWild+ datasets. Moreover, the models demonstrate high performance on the first open dataset for Russian fingerspelling, Znaki, presented in this paper. The Znaki dataset and HandReader pre-trained models are publicly available.
Qubit control protocols traditionally characterise qubit-environment coupling using resource-intensive pulse sweeps on quantum hardware. Although previous work attempted to reduce this quantum runtime by inferring noise operators, it relied on a complex grey-box approach combining deep neural networks with physics-encoded layers, posing challenges in training and scaling. Here, we introduce a \textit{quantum feature space} (QFS, denoted $\mathcal{F}$) constructed from a single pulse sequence. By engineering $\mathcal{F}$ to encode qubit-environment dynamics, we eliminate the need for expensive neural networks to learn these physical interactions. This allows us to offload extraction of spectral features to efficient classical machine learning algorithms. Bypassing both the extensive pulse sweeps of traditional quantum noise spectroscopy and the costly neural networks of prior methods, we demonstrate that a simple random forest algorithm on $\mathcal{F}$ classifies broad noise classes with $\sim 90\%$ accuracy under simulated realistic hardware constraints, including pulse jitter and readout errors. Furthermore, Euclidean distance searches over $\mathcal{F}$ can determine spectral resonances. Focusing on noise classification and identification rather than continuous power spectral density reconstruction makes $\mathcal{F}$ an efficient diagnostic tool for quantum hardware.
Large language models (LLMs) invite substantial effort and investment, yet agentic systems can spend much of their time waiting for tools. This paper explores how a small auxiliary LLM can reduce these waits by speculatively preparing a database while the primary LLM reasons. The challenge is that the auxiliary model must anticipate the primary model's actions before the primary model takes them. Our key insight is that database systems give the speculator a structural advantage: it need not predict the exact next query. Instead, it can prepare work shared by many plausible queries. Predicting query shapes enables advance compilation, predicting data access warms caches, and predicting broader data requirements enables precomputation of superset results that subsequent queries can refine. We present Wonder, a system that exploits this advantage for analytical SQL workloads. Wonder constructs reusable superset queries, materializes their components, and rewrites subsequent queries against the resulting temporary tables. Its scheduler prioritizes foreground queries while using reasoning intervals for speculative preparation. The same engine supports humans writing SQL, using incomplete queries to guide speculation and displaying intermediate results as they type. In a replay-based evaluation of agent workflows, Wonder reduces SQL execution time by up to 31.8% and combined primary-agent reasoning and active SQL time by up to 22.6%, with approximately 6% higher recorded main-agent and prediction API cost and 10% more read I/O on the full dataset. A separate 24-participant study finds significantly lower query latency on both analytical tasks and improved time-to-answer on one, with 87.5% of participants reporting increased productivity.
Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks while preserving performance comparable to those achieved with the original, larger graphs. Additionally, this technique facilitates downstream applications like neural architecture search and deepens our understanding of redundancies in large graphs. Despite the rapid development of GC methods, particularly for node classification, a unified evaluation framework is still lacking to systematically compare different GC methods or clarify key design choices for improving their effectiveness. To bridge these gaps, we introduce \textbf{GC4NC}, a comprehensive framework for evaluating diverse GC methods on node classification across multiple dimensions including performance, efficiency, privacy preservation, denoising ability, NAS effectiveness, and transferability. Our systematic evaluation offers novel insights into how condensed graphs behave and the critical design choices that drive their success. These findings pave the way for future advancements in GC methods, enhancing both performance and expanding their real-world applications. Our code is available at https://github.com/Emory-Melody/GraphSlim/tree/main/benchmark.
Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios where transparency is crucial. In this paper, we present a GNN that is interpretable by design. Our model, Graph Neural Additive Network (GNAN), is a novel extension of the interpretable class of Generalized Additive Models, and can be visualized and fully understood by humans. GNAN is designed to be fully interpretable, offering both global and local explanations at the feature and graph levels through direct visualization of the model. These visualizations describe exactly how the model uses the relationships between the target variable, the features, and the graph. We demonstrate the intelligibility of GNANs in a series of examples on different tasks and datasets. In addition, we show that the accuracy of GNAN is on par with black-box GNNs, making it suitable for critical applications where transparency is essential, alongside high accuracy.