The extraordinarily high X-ray flux and specialized instrumentation at synchrotron beamlines have enabled versatile in-situ and high throughput studies that are impossible elsewhere. Dexterous and efficient control of experiments are thus crucial for efficient beamline operation. Artificial intelligence and machine learning methods are constantly being developed to enhance facility performance, but the full potential of these developments can only be reached with efficient human-computer-interaction. Natural language is the most intuitive and efficient way for humans to communicate. However, the low credibility and reproducibility of existing large language models and tools demand extensive development to be made for robust and reliable performance for scientific purposes. In this work, we introduce the prototype of virtual scientific companion (VISION) and demonstrate that it is possible to control basic beamline operations through natural language with open-source language model and the limited computational resources at beamline. The human-AI nature of VISION leverages existing automation systems and data framework at synchrotron beamlines.

This study presents an innovative approach for automatic road detection with deep learning, by employing fusion strategies for utilizing both lower-resolution satellite imagery and GPS trajectory data, a concept never explored before. We rigorously investigate both early and late fusion strategies, and assess deep learning based road detection performance using different fusion settings. Our extensive ablation studies assess the efficacy of our framework under diverse model architectures, loss functions, and geographic domains (Istanbul and Montreal). For an unbiased and complete evaluation of road detection results, we use both region-based and boundary-based evaluation metrics for road segmentation. The outcomes reveal that the ResUnet model outperforms U-Net and D-Linknet in road extraction tasks, achieving superior results over the benchmark study using low-resolution Sentinel-2 data. This research not only contributes to the field of automatic road detection but also offers novel insights into the utilization of data fusion methods in diverse applications.

Decision-Focused Learning (DFL) is an emerging learning paradigm that tackles the task of training a machine learning (ML) model to predict missing parameters of an incomplete optimization problem, where the missing parameters are predicted. DFL trains an ML model in an end-to-end system, by integrating the prediction and optimization tasks, providing better alignment of the training and testing objectives. DFL has shown a lot of promise and holds the capacity to revolutionize decision-making in many real-world applications. However, very little is known about the performance of these models under adversarial attacks. We adopt ten unique DFL methods and benchmark their performance under two distinctly focused attacks adapted towards the Predict-then-Optimize problem setting. Our study proposes the hypothesis that the robustness of a model is highly correlated with its ability to find predictions that lead to optimal decisions without deviating from the ground-truth label. Furthermore, we provide insight into how to target the models that violate this condition and show how these models respond differently depending on the achieved optimality at the end of their training cycles.

We explore the possibility of fully replacing a plasma physics kinetic simulator with a graph neural network-based simulator. We focus on this class of surrogate models given the similarity between their message-passing update mechanism and the traditional physics solver update, and the possibility of enforcing known physical priors into the graph construction and update. We show that our model learns the kinetic plasma dynamics of the one-dimensional plasma model, a predecessor of contemporary kinetic plasma simulation codes, and recovers a wide range of well-known kinetic plasma processes, including plasma thermalization, electrostatic fluctuations about thermal equilibrium, and the drag on a fast sheet and Landau damping. We compare the performance against the original plasma model in terms of run-time, conservation laws, and temporal evolution of key physical quantities. The limitations of the model are presented and possible directions for higher-dimensional surrogate models for kinetic plasmas are discussed.

Earth system forecasting has traditionally relied on complex physical models that are computationally expensive and require significant domain expertise. In the past decade, the unprecedented increase in spatiotemporal Earth observation data has enabled data-driven forecasting models using deep learning techniques. These models have shown promise for diverse Earth system forecasting tasks but either struggle with handling uncertainty or neglect domain-specific prior knowledge, resulting in averaging possible futures to blurred forecasts or generating physically implausible predictions. To address these limitations, we propose a two-stage pipeline for probabilistic spatiotemporal forecasting: 1) We develop PreDiff, a conditional latent diffusion model capable of probabilistic forecasts. 2) We incorporate an explicit knowledge alignment mechanism to align forecasts with domain-specific physical constraints. This is achieved by estimating the deviation from imposed constraints at each denoising step and adjusting the transition distribution accordingly. We conduct empirical studies on two datasets: N-body MNIST, a synthetic dataset with chaotic behavior, and SEVIR, a real-world precipitation nowcasting dataset. Specifically, we impose the law of conservation of energy in N-body MNIST and anticipated precipitation intensity in SEVIR. Experiments demonstrate the effectiveness of PreDiff in handling uncertainty, incorporating domain-specific prior knowledge, and generating forecasts that exhibit high operational utility.

Special-purpose Autonomous Underwater Vehicles (AUVs) are utilised for benthic (seafloor) surveys, where the vehicle collects optical imagery of the seafloor. Due to the small-sensor footprint of the cameras and the vast areas to be surveyed, these AUVs can not feasibly collect full coverage imagery of areas larger than a few tens of thousands of square meters. Therefore it is necessary for AUV paths to sample the surveys areas sparsely, yet effectively. Broad-scale acoustic bathymetric data is readily available over large areas, and is often a useful prior of seafloor cover. As such, prior bathymetry can be used to guide AUV data collection. This research proposes methods for planning initial AUV surveys that efficiently explore a feature space representation of the bathymetry, in order to sample from a diverse set of bathymetric terrain. This will enable the AUV to visit areas that likely contain unique habitats and are representative of the entire survey site. We propose several information gathering planners that utilise a feature space exploration reward, to plan freeform paths or to optimise the placement of a survey template. The suitability of these methods to plan AUV surveys is evaluated based on the coverage of the feature space and also the ability to visit all classes of benthic habitat on the initial dive. Informative planners based on Rapidly-expanding Random Trees (RRT) and Monte-Carlo Tree Search (MCTS) were found to be the most effective. This is a valuable tool for AUV surveys as it increases the utility of initial dives. It also delivers a comprehensive training set to learn a relationship between acoustic bathymetry and visually-derived seafloor classifications.

Russia has claimed that US sanctions levied against the Arctic LNG 2 project undermine global energy security. The Russian foreign ministry's spokeswoman hit out on Wednesday at Washington's "unacceptable" move to clamp down on the massive Arctic LNG 2. The sanctions are just the latest measure implemented as the West seeks to limit Moscow's financial ability to wage war in Ukraine. The remarks came after Washington announced sanctions against the new liquefied natural gas plant that is under development on the Gydan Peninsula in the Arctic last month. "We consider such actions unacceptable, especially in relation to such large international commercial projects as Arctic LNG 2, which affect the energy balance of many states," said foreign ministry spokesperson Maria Zakharova. "The situation around Arctic LNG 2 once again confirms the destructive role for global economic security played by Washington, which speaks of the need to maintain this security but in fact, by pursuing its own selfish interests, tries to oust competitors and destroy global energy security."

Even though drift estimation is notoriously ill defined due to small signal to noise ratio, one can still try to learn optimal non-linear maps from data to future returns for the purposes of portfolio optimization. Randomized Signatures, in constrast to classical signatures, allow for high dimensional market dimension and provide features on the same scale. We do not contribute to the theory of Randomized Signatures here, but rather present our empirical findings on portfolio selection in real world settings including real market data and transaction costs.

Deep reinforcement learning (DRL) faces significant challenges in addressing the hard-exploration problems in tasks with sparse or deceptive rewards and large state spaces. These challenges severely limit the practical application of DRL. Most previous exploration methods relied on complex architectures to estimate state novelty or introduced sensitive hyperparameters, resulting in instability. To mitigate these issues, we propose an efficient adaptive trajectory-constrained exploration strategy for DRL. The proposed method guides the policy of the agent away from suboptimal solutions by leveraging incomplete offline demonstrations as references. This approach gradually expands the exploration scope of the agent and strives for optimality in a constrained optimization manner. Additionally, we introduce a novel policy-gradient-based optimization algorithm that utilizes adaptively clipped trajectory-distance rewards for both single- and multi-agent reinforcement learning. We provide a theoretical analysis of our method, including a deduction of the worst-case approximation error bounds, highlighting the validity of our approach for enhancing exploration. To evaluate the effectiveness of the proposed method, we conducted experiments on two large 2D grid world mazes and several MuJoCo tasks. The extensive experimental results demonstrate the significant advantages of our method in achieving temporally extended exploration and avoiding myopic and suboptimal behaviors in both single- and multi-agent settings. Notably, the specific metrics and quantifiable results further support these findings. The code used in the study is available at \url{https://github.com/buaawgj/TACE}.

ABSTRACT Recent advances in machine learning (ML) have expedited materials discovery and design. One significant challenge faced in ML for materials is the expansive combinatorial space of potential materials formed by diverse constituents and their flexible configurations. This complexity is particularly evident in molecular mixtures, a frequently explored space for materials such as battery electrolytes. Owing to the complex structures of molecules and the sequence-independent nature of mixtures, conventional ML methods have difficulties in modeling such systems. Representing individual molecules as graphs and their mixture as a set, MolSets leverages a graph neural network and the deep sets architecture to extract information at the molecule level and aggregate it at the mixture level, thus addressing local complexity while retaining global flexibility. We demonstrate the efficacy of MolSets in predicting the conductivity of lithium battery electrolytes and highlight its benefits in virtual screening of the combinatorial chemical space.