Experimental validation of chemical processes is slow and costly, limiting exploration in materials discovery. Machine learning can prioritize promising candidates, but existing data in patents and literature is heterogeneous and difficult to use. We introduce a universal directed-tree process-graph representation that unifies unstructured text, molecular structures, and numeric measurements into a single machine-readable format. To learn from this structured data, we developed a multi-modal graph neural network with a property-conditioned attention mechanism. Trained on approximately 700,000 process graphs from nearly 9,000 diverse documents, our model learns semantically rich embeddings that generalize across domains. When fine-tuned on compact, domain-specific datasets, the pretrained model achieves strong performance, demonstrating that universal process representations learned at scale transfer effectively to specialized prediction tasks with minimal additional data.

Designing materials with controlled heat flow at the nano-scale is central to advances in microelectronics, thermoelectrics, and energy-conversion technologies. At these scales, phonon transport follows the Boltzmann Transport Equation (BTE), which captures non-diffusive (ballistic) effects but is too costly to solve repeatedly in inverse-design loops. Existing surrogate approaches trade speed for accuracy: fast macroscopic solvers can overestimate conductivities by hundreds of percent, while recent data-driven operator learners often require thousands of high-fidelity simulations. This creates a need for a fast, data-efficient surrogate that remains reliable across ballistic and diffusive regimes. We introduce a Physics-Enhanced Deep Surrogate (PEDS) that combines a differentiable Fourier solver with a neural generator and couples it with uncertainty-driven active learning. The Fourier solver acts as a physical inductive bias, while the network learns geometry-dependent corrections and a mixing coefficient that interpolates between macroscopic and nano-scale behavior. PEDS reduces training-data requirements by up to 70% compared with purely data-driven baselines, achieves roughly 5% fractional error with only 300 high-fidelity BTE simulations, and enables efficient design of porous geometries spanning 12-85 W m$^{-1}$ K$^{-1}$ with average design errors of 4%. The learned mixing parameter recovers the ballistic-diffusive transition and improves out of distribution robustness. These results show that embedding simple, differentiable low-fidelity physics can dramatically increase surrogate data-efficiency and interpretability, making repeated PDE-constrained optimization practical for nano-scale thermal-materials design.

Long-horizon, dexterous manipulation tasks such as furniture assembly, food preparation, and manufacturing have been a holy grail in robotics. Recent large robot action models (T eam et al., 2025; Black et al., 2024; Kim et al., 2024) have made substantial breakthroughs towards these goals by imitating expert demonstrations of diverse qualities. We provide a more comprehensive review of related work in Section 6, but highlight here a key trend: while supervised learning from demonstration, also known as behavior cloning (BC), has been applied across domains for decades (Pomerleau, 1988), its recent success in robotic manipulation has coincided with the adoption of what we term generative control policies (GCPs): robotic control policies that use generative modeling architectures, such as diffusion models, flow models, and autoregressive transformers, as parameterizations of the mapping from observation to action. Given the seemingly transformative nature of GCPs for robot learning, there has been much speculation about the origin of their superior performance relative to policies trained with a regression loss, henceforth regression control policies (RCPs). GCPs, by modeling conditional distributions over actions, are uniquely suited to the multi-task pretraining paradigm popular in today's large robotic models.

Orthogonal Gradient Descent (OGD) has emerged as a powerful method for continual learning. However, its Euclidean projections do not leverage the underlying information-geometric structure of the problem, which can lead to suboptimal convergence in learning tasks. To address this, we propose incorporating the natural gradient into OGD and present \textbf{ONG (Orthogonal Natural Gradient Descent)}. ONG preconditions each new task-specific gradient with an efficient EKFAC approximation of the inverse Fisher information matrix, yielding updates that follow the steepest descent direction under a Riemannian metric. To preserve performance on previously learned tasks, ONG projects these natural gradients onto the orthogonal complement of prior tasks' natural gradients. We provide an initial theoretical justification for this procedure, introduce the Orthogonal Natural Gradient Descent (ONG) algorithm, and present preliminary results on the Permuted and Rotated MNIST benchmarks. Our preliminary results, however, indicate that a naive combination of natural gradients and orthogonal projections has potential issues. This finding has motivated continued future work focused on robustly reconciling these geometric perspectives to develop a continual learning method, establishing a more rigorous theoretical foundation with formal convergence guarantees, and extending empirical validation to large-scale continual learning benchmarks.

Graph unlearning methods aim to efficiently remove the impact of sensitive data from trained GNNs without full retraining, assuming that deleted information cannot be recovered. In this work, we challenge this assumption by introducing the graph unlearning inversion attack: given only black-box access to an unlearned GNN and partial graph knowledge, can an adversary reconstruct the removed edges? We identify two key challenges: varying probability-similarity thresholds for unlearned versus retained edges, and the difficulty of locating unlearned edge endpoints, and address them with TrendAttack. First, we derive and exploit the confidence pitfall, a theoretical and empirical pattern showing that nodes adjacent to unlearned edges exhibit a large drop in model confidence. Second, we design an adaptive prediction mechanism that applies different similarity thresholds to unlearned and other membership edges. Our framework flexibly integrates existing membership inference techniques and extends them with trend features. Experiments on four real-world datasets demonstrate that TrendAttack significantly outperforms state-of-the-art GNN membership inference baselines, exposing a critical privacy vulnerability in current graph unlearning methods.

Optimal experimental design is a classic topic in statistics, with many well-studied problems, applications, and solutions. The design problem we study is the placement of sensors to monitor spatiotemporal processes, explicitly accounting for the temporal dimension in our modeling and optimization. We observe that recent advancements in computational sciences often yield large datasets based on physics-based simulations, which are rarely leveraged in experimental design. We introduce a novel model-based sensor placement criterion, along with a highly-efficient optimization algorithm, which integrates physics-based simulations and Bayesian experimental design principles to identify sensor networks that "minimize information loss" from simulated data. Our technique relies on sparse variational inference and (separable) Gauss-Markov priors, and thus may adapt many techniques from Bayesian experimental design. We validate our method through a case study monitoring air temperature in Phoenix, Arizona, using state-of-the-art physics-based simulations. Our results show our framework to be superior to random or quasi-random sampling, particularly with a limited number of sensors. We conclude by discussing practical considerations and implications of our framework, including more complex modeling tools and real-world deployments.

Deep neural networks often fail when deployed in real-world contexts due to distribution shift, a critical barrier to building safe and reliable systems. An emerging approach to address this problem relies on \emph{disagreement discrepancy} -- a measure of how the disagreement between two models changes under a shifting distribution. The process of maximizing this measure has seen applications in bounding error under shifts, testing for harmful shifts, and training more robust models. However, this optimization involves the non-differentiable zero-one loss, necessitating the use of practical surrogate losses. We prove that existing surrogates for disagreement discrepancy are not Bayes consistent, revealing a fundamental flaw: maximizing these surrogates can fail to maximize the true disagreement discrepancy. To address this, we introduce new theoretical results providing both upper and lower bounds on the optimality gap for such surrogates. Guided by this theory, we propose a novel disagreement loss that, when paired with cross-entropy, yields a provably consistent surrogate for disagreement discrepancy. Empirical evaluations across diverse benchmarks demonstrate that our method provides more accurate and robust estimates of disagreement discrepancy than existing approaches, particularly under challenging adversarial conditions.

We consider the fundamental problem of balanced $k$-means clustering. In particular, we introduce an optimal transport approach to alternating minimization called BalLOT, and we show that it delivers a fast and effective solution to this problem. We establish this with a variety of numerical experiments before proving several theoretical guarantees. First, we prove that for generic data, BalLOT produces integral couplings at each step. Next, we perform a landscape analysis to provide theoretical guarantees for both exact and partial recoveries of planted clusters under the stochastic ball model. Finally, we propose initialization schemes that achieve one-step recovery of planted clusters.

Accurate real-time waypoints estimation for the UAV-based online Terrain Following during wildfire patrol missions is critical to ensuring flight safety and enabling wildfire detection. However, existing real-time filtering algorithms struggle to maintain accurate waypoints under measurement noise in nonlinear and time-varying systems, posing risks of flight instability and missed wildfire detections during UAV-based terrain following. To address this issue, a Residual Variance Matching Recursive Least Squares (RVM-RLS) filter, guided by a Residual Variance Matching Estimation (RVME) criterion, is proposed to adaptively estimate the real-time waypoints of nonlinear, time-varying UAV-based terrain following systems. The proposed method is validated using a UAV-based online terrain following system within a simulated terrain environment. Experimental results show that the RVM-RLS filter improves waypoints estimation accuracy by approximately 88$\%$ compared with benchmark algorithms across multiple evaluation metrics. These findings demonstrate both the methodological advances in real-time filtering and the practical potential of the RVM-RLS filter for UAV-based online wildfire patrol.

Classical supervised learning evaluates models primarily via predictive risk on hold-out data. Such evaluations quantify how well a function behaves on a distribution, but they do not address whether the internal decomposition of a model is uniquely determined by the data and evaluation design. In this paper, we introduce \emph{Modular Jets} for regression and classification pipelines. Given a task manifold (input space), a modular decomposition, and access to module-level representations, we estimate empirical jets, which are local linear response maps that describe how each module reacts to small structured perturbations of the input. We propose an empirical notion of \emph{mirage} regimes, where multiple distinct modular decompositions induce indistinguishable jets and thus remain observationally equivalent, and contrast this with an \emph{identifiable} regime, where the observed jets single out a decomposition up to natural symmetries. In the setting of two-module linear regression pipelines we prove a jet-identifiability theorem. Under mild rank assumptions and access to module-level jets, the internal factorisation is uniquely determined, whereas risk-only evaluation admits a large family of mirage decompositions that implement the same input-to-output map. We then present an algorithm (MoJet) for empirical jet estimation and mirage diagnostics, and illustrate the framework using linear and deep regression as well as pipeline classification.