Conformal prediction methods create prediction bands with distribution-free guarantees but do not explicitly capture epistemic uncertainty, which can lead to overconfident predictions in data-sparse regions. Although recent conformal scores have been developed to address this limitation, they are typically designed for specific tasks, such as regression or quantile regression. Moreover, they rely on particular modeling choices for epistemic uncertainty, restricting their applicability. We introduce $\texttt{EPICSCORE}$, a model-agnostic approach that enhances any conformal score by explicitly integrating epistemic uncertainty. Leveraging Bayesian techniques such as Gaussian Processes, Monte Carlo Dropout, or Bayesian Additive Regression Trees, $\texttt{EPICSCORE}$ adaptively expands predictive intervals in regions with limited data while maintaining compact intervals where data is abundant. As with any conformal method, it preserves finite-sample marginal coverage. Additionally, it also achieves asymptotic conditional coverage. Experiments demonstrate its good performance compared to existing methods. Designed for compatibility with any Bayesian model, but equipped with distribution-free guarantees, $\texttt{EPICSCORE}$ provides a general-purpose framework for uncertainty quantification in prediction problems.

We investigate the fundamental limits of transformer-based foundation models, extending our analysis to include Visual Autoregressive (VAR) transformers. VAR represents a big step toward generating images using a novel, scalable, coarse-to-fine ``next-scale prediction'' framework. These models set a new quality bar, outperforming all previous methods, including Diffusion Transformers, while having state-of-the-art performance for image synthesis tasks. Our primary contributions establish that, for single-head VAR transformers with a single self-attention layer and single interpolation layer, the VAR Transformer is universal. From the statistical perspective, we prove that such simple VAR transformers are universal approximators for any image-to-image Lipschitz functions. Furthermore, we demonstrate that flow-based autoregressive transformers inherit similar approximation capabilities. Our results provide important design principles for effective and computationally efficient VAR Transformer strategies that can be used to extend their utility to more sophisticated VAR models in image generation and other related areas.

Autoregressive attention-based time series forecasting (TSF) has drawn increasing interest, with mechanisms like linear attention sometimes outperforming vanilla attention. However, deeper Transformer architectures frequently misalign with autoregressive objectives, obscuring the underlying VAR structure embedded within linear attention and hindering their ability to capture the data generative processes in TSF. In this work, we first show that a single linear attention layer can be interpreted as a dynamic vector autoregressive (VAR) structure. We then explain that existing multi-layer Transformers have structural mismatches with the autoregressive forecasting objective, which impair interpretability and generalization ability. To address this, we show that by rearranging the MLP, attention, and input-output flow, multi-layer linear attention can also be aligned as a VAR model. Then, we propose Structural Aligned Mixture of VAR (SAMoVAR), a linear Transformer variant that integrates interpretable dynamic VAR weights for multivariate TSF. By aligning the Transformer architecture with autoregressive objectives, SAMoVAR delivers improved performance, interpretability, and computational efficiency, comparing to SOTA TSF models.

Inspired by the dynamic coupling of moto-neurons and physical elasticity in animals, this work explores the possibility of generating locomotion gaits by utilizing physical oscillations in a soft snake by means of a low-level spiking neural mechanism. To achieve this goal, we introduce the Double Threshold Spiking neuron model with adjustable thresholds to generate varied output patterns. This neuron model can excite the natural dynamics of soft robotic snakes, and it enables distinct movements, such as turning or moving forward, by simply altering the neural thresholds. Finally, we demonstrate that our approach, termed SpikingSoft, naturally pairs and integrates with reinforcement learning. The high-level agent only needs to adjust the two thresholds to generate complex movement patterns, thus strongly simplifying the learning of reactive locomotion. Simulation results demonstrate that the proposed architecture significantly enhances the performance of the soft snake robot, enabling it to achieve target objectives with a 21.6% increase in success rate, a 29% reduction in time to reach the target, and smoother movements compared to the vanilla reinforcement learning controllers or Central Pattern Generator controller acting in torque space.

Novel materials drive progress across applications from energy storage to electronics. Automated characterization of material structures with machine learning methods offers a promising strategy for accelerating this key step in material design. In this work, we introduce an autoregressive language model that performs crystal structure prediction (CSP) from powder diffraction data. The presented model, deCIFer, generates crystal structures in the widely used Crystallographic Information File (CIF) format and can be conditioned on powder X-ray diffraction (PXRD) data. Unlike earlier works that primarily rely on high-level descriptors like composition, deCIFer performs CSP from diffraction data. We train deCIFer on nearly 2.3M unique crystal structures and validate on diverse sets of PXRD patterns for characterizing challenging inorganic crystal systems. Qualitative and quantitative assessments using the residual weighted profile and Wasserstein distance show that deCIFer produces structures that more accurately match the target diffraction data when conditioned, compared to the unconditioned case. Notably, deCIFer can achieve a 94% match rate on unseen data. deCIFer bridges experimental diffraction data with computational CSP, lending itself as a powerful tool for crystal structure characterization and accelerating materials discovery.

The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable alternatives to fossil fuels do not exist. Automated laboratories are currently being developed and used to optimize the composition and operating conditions of gas diffusion electrodes (GDEs), the device in which this reaction takes place. Improving the efficiency of GDEs is crucial for this technology to become viable. Here we present a modeling framework to efficiently explore the high-dimensional parameter space of GDE designs in an active learning context. At the core of the framework is an uncertainty-aware physics model calibrated with experimental data. The model has the flexibility to capture various input parameter spaces and any carbon products which can be modeled with Tafel kinetics. It is interpretable, and a Gaussian process layer can capture deviations of real data from the function space of the physical model itself. We deploy the model in a simulated active learning setup with real electrochemical data gathered by the AdaCarbon automated laboratory and show that it can be used to efficiently traverse the multi-dimensional parameter space.

Short-term forecasting of residential electricity demand is an important task for utilities. Yet, many small and medium-sized utilities still use simple forecasting approaches such as Synthesized Load Profiles, which treat residential households similarly and neither account for renewable energy installations nor novel large consumers (e.g., heat pumps, electric vehicles). The effectiveness of such "one-fits-all" approaches in future grid states--where decentral generation and sector coupling increases--are questionable. Our study challenges these forecasting practices and investigates whether Machine Learning (ML) approaches are suited to predict electricity demand in today's and in future grid states. We use real smart meter data from 3,511 households in Germany over 34 months. We extrapolate this data with future grid states (i.e., increased decentral generation and storage) based on a digital twin of a local energy system. Our results show that Long Short-Term Memory (LSTM) approaches outperform SLPs as well as simple benchmark estimators with up to 68.5% lower Root Mean Squared Error for a day-ahead forecast, especially in future grid states. Nevertheless, all prediction approaches perform worse in future grid states. Our findings therefore reinforce the need (a) for utilities and grid operators to employ ML approaches instead of traditional demand prediction methods in future grid states and (b) to prepare current ML methods for future grid states.

We propose a semi-parametric and dynamic rank factor model for topic modeling, capable of (i) discovering topic prevalence over time, and (ii) learning contemporary multi-scale dependence structures, providing topic and word correlations as a byproduct. The high-dimensional and time-evolving ordinal/rank observations (such as word counts), after an arbitrary monotone transformation, are well accommodated through an underlying dynamic sparse factor model. The framework naturally admits heavy-tailed innovations, capable of inferring abrupt temporal jumps in the importance of topics. Posterior inference is performed through straightforward Gibbs sampling, based on the forward-filtering backwardsampling algorithm. Moreover, an efficient data subsampling scheme is leveraged to speed up inference on massive datasets. The modeling framework is illustrated on two real datasets: the US State of the Union Address and the JSTOR collection from Science.

We consider the challenging practical problem of optimizing the power production of a complex of hydroelectric power plants, which involves control over three continuous action variables, uncertainty in the amount of water inflows and a variety of constraints that need to be satisfied. We propose a policy-search-based approach coupled with predictive modelling to address this problem. This approach has some key advantages compared to other alternatives, such as dynamic programming: the policy representation and search algorithm can conveniently incorporate domain knowledge; the resulting policies are easy to interpret, and the algorithm is naturally parallelizable. Our algorithm obtains a policy which outperforms the solution found by dynamic programming both quantitatively and qualitatively.

The success of machine learning, particularly in supervised settings, has led to numerous attempts to apply it in adversarial settings such as spam and malware detection. The core challenge in this class of applications is that adversaries are not static data generators, but make a deliberate effort to evade the classifiers deployed to detect them. We investigate both the problem of modeling the objectives of such adversaries, as well as the algorithmic problem of accounting for rational, objective-driven adversaries. In particular, we demonstrate severe shortcomings of feature reduction in adversarial settings using several natural adversarial objective functions, an observation that is particularly pronounced when the adversary is able to substitute across similar features (for example, replace words with synonyms or replace letters in words). We offer a simple heuristic method for making learning more robust to feature cross-substitution attacks. We then present a more general approach based on mixed-integer linear programming with constraint generation, which implicitly trades off overfitting and feature selection in an adversarial setting using a sparse regularizer along with an evasion model. Our approach is the first method for combining an adversarial classification algorithm with a very general class of models of adversarial classifier evasion. We show that our algorithmic approach significantly outperforms state-of-the-art alternatives.