In recent years, machine learning (ML) models have shown great success in materials science by accurately predicting quantum properties of atomistic systems several orders of magnitude faster than ab initio simulations [1]. These ML models have practically assisted researchers in developing novel materials across various fields, such as fluorescent molecules [2], electret polymers [3] and so on. Graph neural networks (GNNs) [4, 5] are particularly notable among ML models for atomic systems because molecules are especially suitable for 3D graph representations where each atom is characterized by its 3D Cartesian coordinate. The 3D molecular information, such as bond lengths and angles, is crucial for model learning [6, 7, 8]. However, these rotationally invariant representations may lack directional information, causing the model to view distinct structures as identical [9, 10].

Effective exploration abilities are fundamental for robot swarms, especially when small, inexpensive robots are employed (e.g., micro- or nano-robots). Random walks are often the only viable choice if robots are too constrained regarding sensors and computation to implement state-of-the-art solutions. However, identifying the best random walk parameterisation may not be trivial. Additionally, variability among robots in terms of motion abilities-a very common condition when precise calibration is not possible-introduces the need for flexible solutions. This study explores how random walks that present chaotic or edge-of-chaos dynamics can be generated. We also evaluate their effectiveness for a simple exploration task performed by a swarm of simulated Kilobots. First, we show how Random Boolean Networks can be used as controllers for the Kilobots, achieving a significant performance improvement compared to the best parameterisation of a L\'evy-modulated Correlated Random Walk. Second, we demonstrate how chaotic dynamics are beneficial to maximise exploration effectiveness. Finally, we demonstrate how the exploration behavior produced by Boolean Networks can be optimized through an Evolutionary Robotics approach while maintaining the chaotic dynamics of the networks.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

With the development of intelligent manufacturing and the increasing complexity of industrial production, root cause diagnosis has gradually become an important research direction in the field of industrial fault diagnosis. However, existing research methods struggle to effectively combine domain knowledge and industrial data, failing to provide accurate, online, and reliable root cause diagnosis results for industrial processes. To address these issues, a novel fault root cause diagnosis framework based on knowledge graph and industrial data, called Root-KGD, is proposed. Root-KGD uses the knowledge graph to represent domain knowledge and employs data-driven modeling to extract fault features from industrial data. It then combines the knowledge graph and data features to perform knowledge graph reasoning for root cause identification. The performance of the proposed method is validated using two industrial process cases, Tennessee Eastman Process (TEP) and Multiphase Flow Facility (MFF). Compared to existing methods, Root-KGD not only gives more accurate root cause variable diagnosis results but also provides interpretable fault-related information by locating faults to corresponding physical entities in knowledge graph (such as devices and streams). In addition, combined with its lightweight nature, Root-KGD is more effective in online industrial applications.

Abstract-- As natural access points to the subsurface, lava tubes and other caves have become premier targets of planetary missions for astrobiological analyses. Few existing robotic paradigms, however, are able to explore such challenging environments. ReachBot is a robot that enables navigation in planetary caves by using extendable and retractable limbs to locomote. This paper outlines the potential science return and mission operations for a notional mission that deploys ReachBot to a martian lava tube. In this work, the motivating science goals and science traceability matrix are provided to guide payload selection.

Exploration in reinforcement learning (RL) remains an open challenge. RL algorithms rely on observing rewards to train the agent, and if informative rewards are sparse the agent learns slowly or may not learn at all. To improve exploration and reward discovery, popular algorithms rely on optimism. But what if sometimes rewards are unobservable, e.g., situations of partial monitoring in bandits and the recent formalism of monitored Markov decision process? In this case, optimism can lead to suboptimal behavior that does not explore further to collapse uncertainty. With this paper, we present a novel exploration strategy that overcomes the limitations of existing methods and guarantees convergence to an optimal policy even when rewards are not always observable. We further propose a collection of tabular environments for benchmarking exploration in RL (with and without unobservable rewards) and show that our method outperforms existing ones.

Operator learning problems arise in many key areas of scientific computing where Partial Differential Equations (PDEs) are used to model physical systems. In such scenarios, the operators map between Banach or Hilbert spaces. In this work, we tackle the problem of learning operators between Banach spaces, in contrast to the vast majority of past works considering only Hilbert spaces. We focus on learning holomorphic operators - an important class of problems with many applications. We combine arbitrary approximate encoders and decoders with standard feedforward Deep Neural Network (DNN) architectures - specifically, those with constant width exceeding the depth - under standard $\ell^2$-loss minimization. We first identify a family of DNNs such that the resulting Deep Learning (DL) procedure achieves optimal generalization bounds for such operators. For standard fully-connected architectures, we then show that there are uncountably many minimizers of the training problem that yield equivalent optimal performance. The DNN architectures we consider are `problem agnostic', with width and depth only depending on the amount of training data $m$ and not on regularity assumptions of the target operator. Next, we show that DL is optimal for this problem: no recovery procedure can surpass these generalization bounds up to log terms. Finally, we present numerical results demonstrating the practical performance on challenging problems including the parametric diffusion, Navier-Stokes-Brinkman and Boussinesq PDEs.

Multi-agent reinforcement learning (MARL) tasks often utilize a centralized training with decentralized execution (CTDE) framework. QMIX is a successful CTDE method that learns a credit assignment function to derive local value functions from a global value function, defining a deterministic local policy. However, QMIX is hindered by its poor exploration strategy. While maximum entropy reinforcement learning (RL) promotes better exploration through stochastic policies, QMIX's process of credit assignment conflicts with the maximum entropy objective and the decentralized execution requirement, making it unsuitable for maximum entropy RL. In this paper, we propose an enhancement to QMIX by incorporating an additional local Q-value learning method within the maximum entropy RL framework. Our approach constrains the local Q-value estimates to maintain the correct ordering of all actions. Due to the monotonicity of the QMIX value function, these updates ensure that locally optimal actions align with globally optimal actions. We theoretically prove the monotonic improvement and convergence of our method to an optimal solution. Experimentally, we validate our algorithm in matrix games, Multi-Agent Particle Environment and demonstrate state-of-the-art performance in SMAC-v2.

We are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and nonlinear and can exhibit complex instabilities. Due to advances in high performance computing it is possible to parameterize a hydrodynamic problem and perform a computational study yielding $\mathcal{O}\left({\rm TB}\right)$ of simulation state data. We present an interactive machine learning tool that can be used to compress, browse, and interpolate these large simulation datasets. This tool allows computational scientists and researchers to quickly visualize "what-if" situations, perform sensitivity analyses, and optimize complex hydrodynamic experiments.

Recent machine learning models to accurately obtain gas adsorption isotherms focus on polymers or metal-organic frameworks (MOFs) separately. The difficulty in creating a unified model that can predict the adsorption trends in both types of adsorbents is challenging, owing to the diversity in their chemical structures. Moreover, models trained only on single gas adsorption data are incapable of predicting adsorption isotherms for binary gas mixtures. In this work, we address these problems using feature vectors comprising only the physical properties of the gas mixtures and adsorbents. Our model is trained on adsorption isotherms of both single and binary mixed gases inside carbon molecular sieving membrane (CMSM), together with data available from CoRE MOF database. The trained models are capable of accurately predicting the adsorption trends in both classes of materials, for both pure and binary components. ML architecture designed for one class of material, is not suitable for predicting the other class, even after proper training, signifying that the model must be trained jointly for proper predictions and transferability. The model is used to predict with good accuracy the CO2 uptake inside CALF-20 framework. This work opens up a new avenue for predicting complex adsorption processes for gas mixtures in a wide range of materials.