With the growth of Renewable Energy (RE) generation, the operation of power grids has become increasingly complex. One solution could be automated grid operation, where Deep Reinforcement Learning (DRL) has repeatedly shown significant potential in Learning to Run a Power Network (L2RPN) challenges. However, only individual actions at the substation level have been subjected to topology optimization by most existing DRL algorithms. In contrast, we propose a more holistic approach by proposing specific Target Topologies (TTs) as actions. These topologies are selected based on their robustness. As part of this paper, we present a search algorithm to find the TTs and upgrade our previously developed DRL agent CurriculumAgent (CAgent) to a novel topology agent. We compare the upgrade to the previous CAgent and can increase their L2RPN score significantly by 10%. Further, we achieve a 25% better median survival time with our TTs included. Later analysis shows that almost all TTs are close to the base topology, explaining their robustness

This paper presents a robotic system where the gear-ratio of an actuator is dynamically changed to either leverage or attenuate the natural load dynamics. Based on this principle, lightweight robotic systems can be made fast and strong; exploiting the natural load dynamics for moving at higher speeds (small reduction ratio), while also able to bear a large load through the attenuation of the load dynamics (large reduction ratio). A model-based control algorithm to automatically select the optimal gear-ratios that minimize the total actuator torques for an arbitrary dynamic state and expected uncertainty level is proposed. Also, a novel 3-DoF robot arm using custom actuators with two discrete gear-ratios is presented. The advantages of gear-shifting dynamically are demonstrated through experiments and simulations. Results show that actively changing the gear-ratio using the proposed control algorithms can lead to an order-of-magnitude reduction of necessary actuator torque and power, and also increase robustness to disturbances.

Thanks to its robust learning and search stabilities,the reinforcement learning (RL) algorithm has garnered increasingly significant attention and been exten-sively applied in Automated Guided Vehicle (AGV) path planning. However, RL-based planning algorithms have been discovered to suffer from the substantial variance of neural networks caused by environmental instability and significant fluctua-tions in system structure. These challenges manifest in slow convergence speed and low learning efficiency. To tackle this issue, this paper presents a novel multi-AGV path planning method named Particle Filters - Double Deep Q-Network (PF-DDQN)via leveraging Particle Filters (PF) and RL algorithm. Firstly, the proposed method leverages the imprecise weight values of the network as state values to formulate thestate space equation.Subsequently, the DDQN model is optimized to acquire the optimal true weight values through the iterative fusion process of neural networksand PF in order to enhance the optimization efficiency of the proposedmethod. Lastly, the performance of the proposed method is validated by different numerical simulations. The simulation results demonstrate that the proposed methoddominates the traditional DDQN algorithm in terms of path planning superiority andtraining time indicator by 92.62% and 76.88%, respectively. Therefore, the proposedmethod could be considered as a vital alternative in the field of multi-AGV path planning.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

Underactuated manipulators reduce the number of bulky motors, thereby enabling compact and mechanically robust designs. However, fewer actuators than joints means that the manipulator can only access a specific manifold within the joint space, which is particular to a given hardware configuration and can be low-dimensional and/or discontinuous. Determining an appropriate set of hardware parameters for this class of mechanisms, therefore, is difficult - even for traditional task-based co-optimization methods. In this paper, our goal is to implement a task-based design and policy co-optimization method for underactuated, tendon-driven manipulators. We first formulate a general model for an underactuated, tendon-driven transmission. We then use this model to co-optimize a three-link, two-actuator kinematic chain using reinforcement learning. We demonstrate that our optimized tendon transmission and control policy can be transferred reliably to physical hardware with real-world reaching experiments.

This paper presents a novel approach for predicting Power Conversion Efficiency (PCE) of Organic Photovoltaic (OPV) devices, called GLaD: synergizing molecular Graphs and Language Descriptors for enhanced PCE prediction. Due to the lack of high-quality experimental data, we collect a dataset consisting of 500 pairs of OPV donor and acceptor molecules along with their corresponding PCE values, which we utilize as the training data for our predictive model. In this low-data regime, GLaD leverages properties learned from large language models (LLMs) pretrained on extensive scientific literature to enrich molecular structural representations, allowing for a multimodal representation of molecules. GLaD achieves precise predictions of PCE, thereby facilitating the synthesis of new OPV molecules with improved efficiency. Furthermore, GLaD showcases versatility, as it applies to a range of molecular property prediction tasks (BBBP, BACE, ClinTox, and SIDER), not limited to those concerning OPV materials. Especially, GLaD proves valuable for tasks in low-data regimes within the chemical space, as it enriches molecular representations by incorporating molecular property descriptions learned from large-scale pretraining. This capability is significant in real-world scientific endeavors like drug and material discovery, where access to comprehensive data is crucial for informed decision-making and efficient exploration of the chemical space.

We address the problem of optimizing over functions defined on node subsets in a graph. The optimization of such functions is often a non-trivial task given their combinatorial, black-box and expensive-to-evaluate nature. Although various algorithms have been introduced in the literature, most are either task-specific or computationally inefficient and only utilize information about the graph structure without considering the characteristics of the function. To address these limitations, we utilize Bayesian Optimization (BO), a sample-efficient black-box solver, and propose a novel framework for combinatorial optimization on graphs. More specifically, we map each $k$-node subset in the original graph to a node in a new combinatorial graph and adopt a local modeling approach to efficiently traverse the latter graph by progressively sampling its subgraphs using a recursive algorithm. Extensive experiments under both synthetic and real-world setups demonstrate the effectiveness of the proposed BO framework on various types of graphs and optimization tasks, where its behavior is analyzed in detail with ablation studies.

Concerns about the effect of greenhouse gases have motivated the development of certification protocols to quantify the industrial carbon footprint (CF). These protocols are manual, work-intensive, and expensive. All of the above have led to a shift towards automatic data-driven approaches to estimate the CF, including Machine Learning (ML) solutions. Unfortunately, the decision-making processes involved in these solutions lack transparency from the end user's point of view, who must blindly trust their outcomes compared to intelligible traditional manual approaches. In this research, manual and automatic methodologies for CF estimation were reviewed, taking into account their transparency limitations. This analysis led to the proposal of a new explainable ML solution for automatic CF calculations through bank transaction classification. Consideration should be given to the fact that no previous research has considered the explainability of bank transaction classification for this purpose. For classification, different ML models have been employed based on their promising performance in the literature, such as Support Vector Machine, Random Forest, and Recursive Neural Networks. The results obtained were in the 90 % range for accuracy, precision, and recall evaluation metrics. From their decision paths, the proposed solution estimates the CO2 emissions associated with bank transactions. The explainability methodology is based on an agnostic evaluation of the influence of the input terms extracted from the descriptions of transactions using locally interpretable models. The explainability terms were automatically validated using a similarity metric over the descriptions of the target categories. Conclusively, the explanation performance is satisfactory in terms of the proximity of the explanations to the associated activity sector descriptions.

We propose a novel finite element-based physics-informed operator learning framework that allows for predicting spatiotemporal dynamics governed by partial differential equations (PDEs). The proposed framework employs a loss function inspired by the finite element method (FEM) with the implicit Euler time integration scheme. A transient thermal conduction problem is considered to benchmark the performance. The proposed operator learning framework takes a temperature field at the current time step as input and predicts a temperature field at the next time step. The Galerkin discretized weak formulation of the heat equation is employed to incorporate physics into the loss function, which is coined finite operator learning (FOL). Upon training, the networks successfully predict the temperature evolution over time for any initial temperature field at high accuracy compared to the FEM solution. The framework is also confirmed to be applicable to a heterogeneous thermal conductivity and arbitrary geometry. The advantages of FOL can be summarized as follows: First, the training is performed in an unsupervised manner, avoiding the need for a large data set prepared from costly simulations or experiments. Instead, random temperature patterns generated by the Gaussian random process and the Fourier series, combined with constant temperature fields, are used as training data to cover possible temperature cases. Second, shape functions and backward difference approximation are exploited for the domain discretization, resulting in a purely algebraic equation. This enhances training efficiency, as one avoids time-consuming automatic differentiation when optimizing weights and biases while accepting possible discretization errors. Finally, thanks to the interpolation power of FEM, any arbitrary geometry can be handled with FOL, which is crucial to addressing various engineering application scenarios.

Thermal management of power electronics and Electronic Control Units is crucial in times of increasing power densities and limited assembly space. Electric and autonomous vehicles are a prominent application field. Thermal Interface Materials are used to transfer heat from a semiconductor to a heatsink. They are applied along a dispense path onto the semiconductor and spread over its entire surface once the heatsink is joined. To plan this application path, design engineers typically perform an iterative trial-and-error procedure of elaborate simulations and manual experiments. We propose a fully automated optimization approach, which clearly outperforms the current manual path planning and respects all relevant manufacturing constraints. An optimum dispense path increases the reliability of the thermal interface and makes the manufacturing more sustainable by reducing material waste. We show results on multiple real products from automotive series production, including an experimental validation on actual series manufacturing equipment.