Prompt and effective corrective actions in response to unexpected contingencies are crucial for improving power system resilience and preventing cascading blackouts. The optimal load shedding (OLS) accounting for network limits has the potential to address the diverse system-wide impacts of contingency scenarios as compared to traditional local schemes. However, due to the fast cascading propagation of initial contingencies, real-time OLS solutions are challenging to attain in large systems with high computation and communication needs. In this paper, we propose a decentralized design that leverages offline training of a neural network (NN) model for individual load centers to autonomously construct the OLS solutions from locally available measurements. Our learning-for-OLS approach can greatly reduce the computation and communication needs during online emergency responses, thus preventing the cascading propagation of contingencies for enhanced power grid resilience. Numerical studies on both the IEEE 118-bus system and a synthetic Texas 2000-bus system have demonstrated the efficiency and effectiveness of our scalable OLS learning design for timely power system emergency operations.

In this paper, we present a new computer-controlled weaving technology that enables the fabrication of woven structures in the shape of given 3D surfaces by using threads in non-traditional materials with high bending-stiffness, allowing for multiple applications with the resultant woven fabrics. A new weaving machine and a new manufacturing process are developed to realize the function of 3D surface weaving by the principle of short-row shaping. A computational solution is investigated to convert input 3D freeform surfaces into the corresponding weaving operations (indicated as W-code) to guide the operation of this system. A variety of examples using cotton threads, conductive threads and optical fibres are fabricated by our prototype system to demonstrate its functionality.

In the smart grid, the prosumers can sell unused electricity back to the power grid, assuming the prosumers own renewable energy sources and storage units. The maximizing of their profits under a dynamic electricity market is a problem that requires intelligent planning. To address this, we propose a framework based on Proximal Policy Optimization (PPO) using recurrent rewards. By using the information about the rewards modeled effectively with PPO to maximize our objective, we were able to get over 30\% improvement over the other naive algorithms in accumulating total profits. This shows promise in getting reinforcement learning algorithms to perform tasks required to plan their actions in complex domains like financial markets. We also introduce a novel method for embedding longs based on soliton waves that outperformed normal embedding in our use case with random floating point data augmentation.

Neural operators, as a powerful approximation to the non-linear operators between infinite-dimensional function spaces, have proved to be promising in accelerating the solution of partial differential equations (PDE). However, it requires a large amount of simulated data, which can be costly to collect. This can be avoided by learning physics from the physics-constrained loss, which we refer to it as mean squared residual (MSR) loss constructed by the discretized PDE. We investigate the physical information in the MSR loss, which we called long-range entanglements, and identify the challenge that the neural network requires the capacity to model the long-range entanglements in the spatial domain of the PDE, whose patterns vary in different PDEs. To tackle the challenge, we propose LordNet, a tunable and efficient neural network for modeling various entanglements. Inspired by the traditional solvers, LordNet models the long-range entanglements with a series of matrix multiplications, which can be seen as the low-rank approximation to the general fully-connected layers and extracts the dominant pattern with reduced computational cost. The experiments on solving Poisson's equation and (2D and 3D) Navier-Stokes equation demonstrate that the long-range entanglements from the MSR loss can be well modeled by the LordNet, yielding better accuracy and generalization ability than other neural networks. The results show that the Lordnet can be $40\times$ faster than traditional PDE solvers. In addition, LordNet outperforms other modern neural network architectures in accuracy and efficiency with the smallest parameter size.

Model Predictive Control (MPC) has exhibited remarkable capabilities in optimizing objectives and meeting constraints. However, the substantial computational burden associated with solving the Optimal Control Problem (OCP) at each triggering instant introduces significant delays between state sampling and control application. These delays limit the practicality of MPC in resource-constrained systems when engaging in complex tasks. The intuition to address this issue in this paper is that by predicting the successor state, the controller can solve the OCP one time step ahead of time thus avoiding the delay of the next action. To this end, we compute deviations between real and nominal system states, predicting forthcoming real states as initial conditions for the imminent OCP solution. Anticipatory computation stores optimal control based on current nominal states, thus mitigating the delay effects. Additionally, we establish an upper bound for linearization error, effectively linearizing the nonlinear system, reducing OCP complexity, and enhancing response speed. We provide empirical validation through two numerical simulations and corresponding real-world robot tasks, demonstrating significant performance improvements and augmented response speed (up to $90\%$) resulting from the seamless integration of our proposed approach compared to conventional time-triggered MPC strategies.

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and a comprehensive understanding of the vast chemical space are of great importance to molecular science and applications in drug design and materials discovery. In this paper, we propose a new framework, ChemFlow, to traverse chemical space through navigating the latent space learned by molecule generative models through flows. We introduce a dynamical system perspective that formulates the problem as learning a vector field that transports the mass of the molecular distribution to the region with desired molecular properties or structure diversity. Under this framework, we unify previous approaches on molecule latent space traversal and optimization and propose alternative competing methods incorporating different physical priors.

Technological advancements have substantially increased computational power and data availability, enabling the application of powerful machine-learning (ML) techniques across various fields. However, our ability to leverage ML methods for scientific discovery, {\it i.e.} to obtain fundamental and formalized knowledge about natural processes, is still in its infancy. In this review, we explore how the scientific community can increasingly leverage ML techniques to achieve scientific discoveries. We observe that the applicability and opportunity of ML depends strongly on the nature of the problem domain, and whether we have full ({\it e.g.}, turbulence), partial ({\it e.g.}, computational biochemistry), or no ({\it e.g.}, neuroscience) {\it a-priori} knowledge about the governing equations and physical properties of the system. Although challenges remain, principled use of ML is opening up new avenues for fundamental scientific discoveries. Throughout these diverse fields, there is a theme that ML is enabling researchers to embrace complexity in observational data that was previously intractable to classic analysis and numerical investigations.

Non--Contact Atomic Force Microscopy with CO--functionalized metal tips (referred to as HR-AFM) provides access to the internal structure of individual molecules adsorbed on a surface with totally unprecedented resolution. Previous works have shown that deep learning (DL) models can retrieve the chemical and structural information encoded in a 3D stack of constant-height HR--AFM images, leading to molecular identification. In this work, we overcome their limitations by using a well-established description of the molecular structure in terms of topological fingerprints, the 1024--bit Extended Connectivity Chemical Fingerprints of radius 2 (ECFP4), that were developed for substructure and similarity searching. ECFPs provide local structural information of the molecule, each bit correlating with a particular substructure within the molecule. Our DL model is able to extract this optimized structural descriptor from the 3D HR--AFM stacks and use it, through virtual screening, to identify molecules from their predicted ECFP4 with a retrieval accuracy on theoretical images of 95.4\%. Furthermore, this approach, unlike previous DL models, assigns a confidence score, the Tanimoto similarity, to each of the candidate molecules, thus providing information on the reliability of the identification. By construction, the number of times a certain substructure is present in the molecule is lost during the hashing process, necessary to make them useful for machine learning applications. We show that it is possible to complement the fingerprint-based virtual screening with global information provided by another DL model that predicts from the same HR--AFM stacks the chemical formula, boosting the identification accuracy up to a 97.6\%. Finally, we perform a limited test with experimental images, obtaining promising results towards the application of this pipeline under real conditions

We uncover a surprising phenomenon in deep reinforcement learning: training a diverse ensemble of data-sharing agents - a well-established exploration strategy - can significantly impair the performance of the individual ensemble members when compared to standard single-agent training. Through careful analysis, we attribute the degradation in performance to the low proportion of self-generated data in the shared training data for each ensemble member, as well as the inefficiency of the individual ensemble members to learn from such highly off-policy data. We thus name this phenomenon the curse of diversity. We find that several intuitive solutions - such as a larger replay buffer or a smaller ensemble size - either fail to consistently mitigate the performance loss or undermine the advantages of ensembling. Finally, we demonstrate the potential of representation learning to counteract the curse of diversity with a novel method named Cross-Ensemble Representation Learning (CERL) in both discrete and continuous control domains. Our work offers valuable insights into an unexpected pitfall in ensemble-based exploration and raises important caveats for future applications of similar approaches. The potential benefits of a diverse ensemble are twofold. At training time, it enables concurrent exploration with multiple distinct policies without the need for additional samples. At test time, the learned policies can be aggregated into a robust ensemble policy, via aggregation methods such as majority voting (Osband et al., 2016) or averaging (Januszewski et al., 2021). Despite the generally positive perception of ensemble-based exploration, we argue that this approach has a potentially negative aspect that has been long overlooked. As shown in Figure 1, for each member in a data-sharing ensemble, only a small proportion of its training data comes from its own interaction with the environment. The majority of its training data is generated by other members of the ensemble, whose policies might be distinct from its own policy. This type of off-policy learning has been shown to be highly challenging in previous work (Ostrovski et al., 2021). We thus hypothesize that similar learning difficulties can also occur in ensemble-based exploration. We verify our hypothesis in the Arcade Learning Environment (Bellemare et al., 2012) with the Bootstrapped DQN (Osband et al., 2016) algorithm and the Gym MuJoCo benchmark (Towers et al., 2023) with an ensemble SAC (Haarnoja et al., 2018a) algorithm. We show that, in many environments, the individual members of a data-sharing ensemble significantly underperform their single-agent counterparts. Moreover, while aggregating the policies of all ensemble members via voting or averaging sometimes compensates for the degradation in individual members' performance, it is not always the case.

Reasoning about large numbers of diverse plans to achieve high speed navigation in cluttered environments remains a challenge for robotic systems even in the case of perfect perceptual information. Often, this is tackled by methods that iteratively optimize around a prior seeded trajectory and consequently restrict to local optima. We present a novel planning method using normalizing flows (NFs) to encode expert-styled motion primitives. We also present an accelerated collision checking framework that enables rejecting samples from the prior distribution before running them through the NF model for rapid sampling of collision-free trajectories. The choice of an NF as the generator permits a flexible way to encode diverse multi-modal behavior distributions while maintaining a smooth relation to the input space which allows approximating collision checks on NF inputs rather than outputs. We show comparable performance to model predictive path integral control in random cluttered environments and improved exit rates in a cul-de-sac environment. We conclude by discussing our plans for future work to improve both safety and performance of our controller.