In recent years, the exceptional performance of generative models in generative tasks has sparked significant interest in their integration into decision-making processes. Due to their ability to handle complex data distributions and their strong model capacity, generative models can be effectively incorporated into decision-making systems by generating trajectories that guide agents toward high-reward state-action regions or intermediate sub-goals. This paper presents a comprehensive review of the application of generative models in decision-making tasks. We classify seven fundamental types of generative models: energy-based models, generative adversarial networks, variational autoencoders, normalizing flows, diffusion models, generative flow networks, and autoregressive models. Regarding their applications, we categorize their functions into three main roles: controllers, modelers and optimizers, and discuss how each role contributes to decision-making. Furthermore, we examine the deployment of these models across five critical real-world decision-making scenarios. Finally, we summarize the strengths and limitations of current approaches and propose three key directions for advancing next-generation generative directive models: high-performance algorithms, large-scale generalized decision-making models, and self-evolving and adaptive models.

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

Remote sensing imagery from systems such as Sentinel provides full coverage of the Earth's surface at around 10-meter resolution. The remote sensing community has transitioned to extensive use of deep learning models due to their high performance on benchmarks such as the UCMerced and ISPRS Vaihingen datasets. Convolutional models such as UNet and ResNet variations are commonly employed for remote sensing but typically only accept three channels, as they were developed for RGB imagery, while satellite systems provide more than ten. Recently, several transformer architectures have been proposed for remote sensing, but they have not been extensively benchmarked and are typically used on small datasets such as Salinas Valley. Meanwhile, it is becoming feasible to obtain dense spatial land-use labels for entire first-level administrative divisions of some countries. Scaling law observations suggest that substantially larger multi-spectral transformer models could provide a significant leap in remote sensing performance in these settings. In this work, we propose ChromaFormer, a family of multi-spectral transformer models, which we evaluate across orders of magnitude differences in model parameters to assess their performance and scaling effectiveness on a densely labeled imagery dataset of Flanders, Belgium, covering more than 13,500 km^2 and containing 15 classes. We propose a novel multi-spectral attention strategy and demonstrate its effectiveness through ablations. Furthermore, we show that models many orders of magnitude larger than conventional architectures, such as UNet, lead to substantial accuracy improvements: a UNet++ model with 23M parameters achieves less than 65% accuracy, while a multi-spectral transformer with 655M parameters achieves over 95% accuracy on the Biological Valuation Map of Flanders.

Mixture of experts (MoE) models achieve state-of-the-art results in language modeling but suffer from inefficient hardware utilization due to imbalanced token routing and communication overhead. While prior work has focused on optimizing MoE training and decoder architectures, inference for encoder-based MoE models in a multi-GPU with expert parallelism setting remains underexplored. We introduce MoEShard, an inference system that achieves perfect load balancing through tensor sharding of MoE experts. Unlike existing approaches that rely on heuristic capacity factors or drop tokens, MoEShard evenly distributes computation across GPUs and ensures full token retention, maximizing utilization regardless of routing skewness. We achieve this through a strategic row- and column-wise decomposition of expert matrices. This reduces idle time and avoids bottlenecks caused by imbalanced expert assignments. Furthermore, MoEShard minimizes kernel launches by fusing decomposed expert computations, significantly improving throughput. We evaluate MoEShard against DeepSpeed on encoder-based architectures, demonstrating speedups of up to 6.4$\times$ in time to first token (TTFT). Our results show that tensor sharding, when properly applied to experts, is a viable and effective strategy for efficient MoE inference.

Multi-task optimization is typically characterized by a fixed and finite set of optimization tasks. The present paper relaxes this condition by considering a non-fixed and potentially infinite set of optimization tasks defined in a parameterized, continuous and bounded task space. We refer to this unique problem setting as parametric multi-task optimization (PMTO). Assuming the bounds of the task parameters to be ($\boldsymbol{\theta}_l$, $\boldsymbol{\theta}_u$), a novel ($\boldsymbol{\theta}_l$, $\boldsymbol{\theta}_u$)-PMTO algorithm is crafted to enable joint search over tasks and their solutions. This joint search is supported by two approximation models: (1) for mapping solutions to the objective spaces of all tasks, which provably accelerates convergence by acting as a conduit for inter-task knowledge transfers, and (2) for probabilistically mapping tasks to the solution space, which facilitates evolutionary exploration of under-explored regions of the task space. At the end of a full ($\boldsymbol{\theta}_l$, $\boldsymbol{\theta}_u$)-PMTO run, the acquired models enable rapid identification of optimized solutions for any task lying within the specified bounds. This outcome is validated on both synthetic test problems and practical case studies, with the significant real-world applicability of PMTO shown towards fast reconfiguration of robot controllers under changing task conditions. The potential of PMTO to vastly speedup the search for solutions to minimax optimization problems is also demonstrated through an example in robust engineering design.

N effective strategy to reduce carbon emissions is to replace traditional fossil fuels by developing clean renewable Traditional federated learning (FL) offers an effective solution energy sources. Among renewable energy sources, wind to data privacy disclosure issue in centralized data-driven energy stands out as one of the most significant, alongside methods. Under the FL framework, each turbine contributes hydropower [1]. Therefore, the efficient operation of wind its own data to jointly train a global model without direct turbines is crucial to maximize energy output. To optimize data exchange [10]. This collaborative learning method avoids the harnessing of wind energy, wind farms are commonly centralized data storage and protects the privacy and security established on ridges, mountaintops, or other elevated areas. of data. FL has already been first applied to detect blade icing The low-temperature climate in these areas can lead to blade in wind turbines using a heterogeneous framework [11].

We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using "floating" orbitals. Floating orbitals are a long-standing idea in the quantum chemistry community that promises more compact and accurate representations by placing orbitals freely in space, as opposed to centering all orbitals at the position of atoms. Finding ideal placements of these orbitals requires extensive domain knowledge though, which thus far has prevented widespread adoption. We solve this in a data-driven manner by training a Cartesian tensor network to predict orbital positions along with orbital coefficients. This is made possible through a symmetry-breaking mechanism that is used to learn position displacements with lower symmetry than the input molecule while preserving the rotation equivariance of the charge density itself. Inspired by recent successes of Gaussian Splatting in representing densities in space, we are using Gaussians as our orbitals and predict their weights and covariance matrices. Our method achieves a state-of-the-art balance between computational efficiency and predictive accuracy on established benchmarks.

The emergence of large language models (LLMs) opens new frontiers for unmanned aerial vehicle (UAVs), yet existing systems remain confined to predefined tasks due to hardware-software co-design challenges. This paper presents the first aerial intelligent agent capable of open-world task execution through tight integration of LLM-based reasoning and robotic autonomy. Our hardware-software co-designed system addresses two fundamental limitations: (1) Onboard LLM operation via an edge-optimized computing platform, achieving 5-6 tokens/sec inference for 14B-parameter models at 220W peak power; (2) A bidirectional cognitive architecture that synergizes slow deliberative planning (LLM task planning) with fast reactive control (state estimation, mapping, obstacle avoidance, and motion planning). Validated through preliminary results using our prototype, the system demonstrates reliable task planning and scene understanding in communication-constrained environments, such as sugarcane monitoring, power grid inspection, mine tunnel exploration, and biological observation applications. This work establishes a novel framework for embodied aerial artificial intelligence, bridging the gap between task planning and robotic autonomy in open environments.

Recent research has shown an increasing interest in utilizing pre-trained large language models (LLMs) for a variety of time series applications. However, there are three main challenges when using LLMs as foundational models for time series forecasting: (1) Cross-domain generalization. (2) Cross-modality alignment. (3) Error accumulation in autoregressive frameworks. To address these challenges, we proposed LangTime, a language-guided unified model for time series forecasting that incorporates cross-domain pre-training with reinforcement learning-based fine-tuning. Specifically, LangTime constructs Temporal Comprehension Prompts (TCPs), which include dataset-wise and channel-wise instructions, to facilitate domain adaptation and condense time series into a single token, enabling LLMs to understand better and align temporal data. To improve autoregressive forecasting, we introduce TimePPO, a reinforcement learning-based fine-tuning algorithm. TimePPO mitigates error accumulation by leveraging a multidimensional rewards function tailored for time series and a repeat-based value estimation strategy. Extensive experiments demonstrate that LangTime achieves state-of-the-art cross-domain forecasting performance, while TimePPO fine-tuning effectively enhances the stability and accuracy of autoregressive forecasting.

New materials have long marked the civilization level, serving as an impetus for technological progress and societal transformation. The classic structure-property correlations were key of materials science and engineering. However, the knowledge of materials faces significant challenges in adapting to exclusively data-driven approaches for new material discovery. This perspective introduces the concepts of functional units (FUs) to fill the gap in understanding of material structure-property correlations and knowledge inheritance as the "composition-microstructure" paradigm transitions to a data-driven AI paradigm transitions. Firstly, we provide a bird's-eye view of the research paradigm evolution from early "process-structure-properties-performance" to contemporary data-driven AI new trend. Next, we highlight recent advancements in the characterization of functional units across diverse material systems, emphasizing their critical role in multiscale material design. Finally, we discuss the integration of functional units into the new AI-driven paradigm of materials science, addressing both opportunities and challenges in computational materials innovation.