Neural Information Processing Systems http://nips.cc/

This paper introduces Deep Statistical Solvers (DSS), a new class of trainable solvers for optimization problems, arising e.g., from system simulations. The key idea is to learn a solver that generalizes to a given distribution of problem instances. This is achieved by directly using as loss the objective function of the problem, as opposed to most previous Machine Learning based approaches, which mimic the solutions attained by an existing solver.

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs often induced by a fixed radius cutoff or k-nearest neighbor scheme. While this design aligns with the locality present in many molecular tasks, a hard-coded graph can limit expressivity due to the fixed receptive field and slows down inference with sparse graph operations. In this work, we investigate whether pure, unmodified Transformers trained directly on Cartesian coordinates$\unicode{x2013}$without predefined graphs or physical priors$\unicode{x2013}$can approximate molecular energies and forces. As a starting point for our analysis, we demonstrate how to train a Transformer to competitive energy and force mean absolute errors under a matched training compute budget, relative to a state-of-the-art equivariant GNN on the OMol25 dataset. We discover that the Transformer learns physically consistent patterns$\unicode{x2013}$such as attention weights that decay inversely with interatomic distance$\unicode{x2013}$and flexibly adapts them across different molecular environments due to the absence of hard-coded biases. The use of a standard Transformer also unlocks predictable improvements with respect to scaling training resources, consistent with empirical scaling laws observed in other domains. Our results demonstrate that many favorable properties of GNNs can emerge adaptively in Transformers, challenging the necessity of hard-coded graph inductive biases and pointing toward standardized, scalable architectures for molecular modeling.

Arctic warming threatens over $100 billion in permafrost-dependent infrastructure across Northern territories, yet existing risk assessment frameworks lack spatiotemporal validation, uncertainty quantification, and operational decision-support capabilities. W e present a hybrid physics-machine learning framework integrating 2.9 million observations from 171,605 locations (2005-2021) combining permafrost fraction data with climate reanalysis. Our stacked ensemble model (Random F orest + Histogram Gradient Boosting + Elastic Net) achieves R=0.980 (RMSE=5.01 pp) with rigorous spatiotemporal cross-validation preventing data leakage. T o address machine learning limitations in extrapolative climate scenarios, we develop a hybrid approach combining learned climate-permafrost relationships (60%) with physical permafrost sensitivity models (40%, -10 pp/C). Under RCP8.5 forcing (+5C over 10 years), we project mean permafrost fraction decline of -20.3 pp (median: -20.0 pp), with 51.5% of Arctic Russia experiencing over 20 percentage point loss. Infrastructure risk classification identifies 15% high-risk zones (25% medium-risk) with spatially explicit uncertainty maps. Our framework represents the largest validated permafrost ML dataset globally, provides the first operational hybrid physics-ML forecasting system for Arctic infrastructure, and delivers open-source tools enabling probabilistic permafrost projections for engineering design codes and climate adaptation planning. The methodology is generalizable to other permafrost regions and demonstrates how hybrid approaches can overcome pure data-driven limitations in climate change applications.

This paper examines replication portfolio construction in incomplete markets - a key problem in financial engineering with applications in pricing, hedging, balance sheet management, and energy storage planning. We model this as a two-player game between an investor and the market, where the investor makes strategic bets on future states while the market reveals outcomes. Inspired by the success of Monte Carlo Tree Search in stochastic games, we introduce an AlphaZero-based system and compare its performance to deep hedging - a widely used industry method based on gradient descent. Through theoretical analysis and experiments, we show that deep hedging struggles in environments where the $Q$-function is not subject to convexity constraints - such as those involving non-convex transaction costs, capital constraints, or regulatory limitations - converging to local optima. We construct specific market environments to highlight these limitations and demonstrate that AlphaZero consistently finds near-optimal replication strategies. On the theoretical side, we establish a connection between deep hedging and convex optimization, suggesting that its effectiveness is contingent on convexity assumptions. Our experiments further suggest that AlphaZero is more sample-efficient - an important advantage in data-scarce, overfitting-prone derivative markets.

This paper introduces an Artificial Intelligence (AI) foundation model for time series in engineering applications, where causal operations are required for real-time monitoring and control. Since engineering time series are governed by physical, rather than linguistic, laws, large-language-model-based AI foundation models may be ineffective or inefficient. Building on the classical innovations representation theory of Wiener, Kallianpur, and Rosenblatt, we propose Time Series GPT (TS-GPT) -- an innovations-representation-based Generative Pre-trained Transformer for engineering monitoring and control. As an example of foundation model adaptation, we consider Probabilistic Generative Forecasting, which produces future time series samples from conditional probability distributions given past realizations. We demonstrate the effectiveness of TS-GPT in forecasting real-time locational marginal prices using historical data from U.S. independent system operators.

Symmetry-aware methods for machine learning, such as data augmentation and equivariant architectures, encourage correct model behavior on all transformations (e.g. rotations or permutations) of the original dataset. These methods can improve generalization and sample efficiency, under the assumption that the transformed datapoints are highly probable, or "important", under the test distribution. In this work, we develop a method for critically evaluating this assumption. In particular, we propose a metric to quantify the amount of anisotropy, or symmetry-breaking, in a dataset, via a two-sample neural classifier test that distinguishes between the original dataset and its randomly augmented equivalent. We validate our metric on synthetic datasets, and then use it to uncover surprisingly high degrees of alignment in several benchmark point cloud datasets. We show theoretically that distributional symmetry-breaking can actually prevent invariant methods from performing optimally even when the underlying labels are truly invariant, as we show for invariant ridge regression in the infinite feature limit. Empirically, we find that the implication for symmetry-aware methods is dataset-dependent: equivariant methods still impart benefits on some anisotropic datasets, but not others. Overall, these findings suggest that understanding equivariance -- both when it works, and why -- may require rethinking symmetry biases in the data.

This work focuses on visualizing uncertainty of local divergence of two-dimensional vector fields. Divergence is one of the fundamental attributes of fluid flows, as it can help domain scientists analyze potential positions of sources (positive divergence) and sinks (negative divergence) in the flow. However, uncertainty inherent in vector field data can lead to erroneous divergence computations, adversely impacting downstream analysis. While Monte Carlo (MC) sampling is a classical approach for estimating divergence uncertainty, it suffers from slow convergence and poor scalability with increasing data size and sample counts. Thus, we present a two-fold contribution that tackles the challenges of slow convergence and limited scalability of the MC approach. (1) We derive a closed-form approach for highly efficient and accurate uncertainty visualization of local divergence, assuming independently Gaussian-distributed vector uncertainties. (2) We further integrate our approach into Viskores, a platform-portable parallel library, to accelerate uncertainty visualization. In our results, we demonstrate significantly enhanced efficiency and accuracy of our serial analytical (speed-up up to 1946X) and parallel Viskores (speed-up up to 19698X) algorithms over the classical serial MC approach. We also demonstrate qualitative improvements of our probabilistic divergence visualizations over traditional mean-field visualization, which disregards uncertainty. We validate the accuracy and efficiency of our methods on wind forecast and ocean simulation datasets.

Extreme weather is straining electricity systems, exposing the limitations of reactive responses, and prompting the need for proactive resilience planning. Most existing approaches to enhance electricity system resilience employ simplified uncertainty models and decouple proactive and reactive decisions. This paper proposes a novel tri-level optimization model that integrates proactive actions, adversarial disruptions, and reactive responses. Conformal prediction is used to construct distribution-free system-disruption uncertainty sets with coverage guarantees. The tri-level problem is solved by using duality theory to derive a bi-level reformulation and employing Bender's decomposition. Numerical experiments demonstrate that our approach outperforms conventional robust and two-stage methods.