The degradation process of lithium-ion batteries is intricately linked to their entire lifecycle as power sources and energy storage devices, encompassing aspects such as performance delivery and cycling utilization. Consequently, the accurate and expedient estimation or prediction of the aging state of lithium-ion batteries has garnered extensive attention. Nonetheless, prevailing research predominantly concentrates on either aging estimation or prediction, neglecting the dynamic fusion of both facets. This paper proposes a hybrid model for capacity aging estimation and prediction based on deep learning, wherein salient features highly pertinent to aging are extracted from charge and discharge relaxation processes. By amalgamating historical capacity decay data, the model dynamically furnishes estimations of the present capacity and forecasts of future capacity for lithium-ion batteries. Our approach is validated against a novel dataset involving charge and discharge cycles at varying rates. Specifically, under a charging condition of 0.25C, a mean absolute percentage error (MAPE) of 0.29% is achieved. This outcome underscores the model's adeptness in harnessing relaxation processes commonly encountered in the real world and synergizing with historical capacity records within battery management systems (BMS), thereby affording estimations and prognostications of capacity decline with heightened precision.

The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, breakthroughs in artificial intelligence offer opportunities to accelerate this transition. Specifically, deep reinforcement learning, a subclass of machine learning, has shown the potential to solve complex decision-making problems and aid sustainable process design. We survey state-of-the-art research in reinforcement learning for process design through three major elements: (i) information representation, (ii) agent architecture, and (iii) environment and reward. Moreover, we discuss perspectives on underlying challenges and promising future works to unfold the full potential of reinforcement learning for process design in chemical engineering.

One of the most employed yet simple algorithm for cluster analysis is the k-means algorithm. k-means has successfully witnessed its use in artificial intelligence, market segmentation, fraud detection, data mining, psychology, etc., only to name a few. The k-means algorithm, however, does not always yield the best quality results. Its performance heavily depends upon the number of clusters supplied and the proper initialization of the cluster centroids or seeds. In this paper, we conduct an analysis of the performance of k-means on image data by employing parametric entropies in an entropy based centroid initialization method and propose the best fitting entropy measures for general image datasets. We use several entropies like Taneja entropy, Kapur entropy, Aczel Daroczy entropy, Sharma Mittal entropy. We observe that for different datasets, different entropies provide better results than the conventional methods. We have applied our proposed algorithm on these datasets: Satellite, Toys, Fruits, Cars, Brain MRI, Covid X-Ray.

Bayesian Optimization (BO) links Gaussian Process (GP) surrogates with sequential design toward optimizing expensive-to-evaluate black-box functions. Example design heuristics, or so-called acquisition functions, like expected improvement (EI), balance exploration and exploitation to furnish global solutions under stringent evaluation budgets. However, they fall short when solving for robust optima, meaning a preference for solutions in a wider domain of attraction. Robust solutions are useful when inputs are imprecisely specified, or where a series of solutions is desired. A common mathematical programming technique in such settings involves an adversarial objective, biasing a local solver away from ``sharp'' troughs. Here we propose a surrogate modeling and active learning technique called robust expected improvement (REI) that ports adversarial methodology into the BO/GP framework. After describing the methods, we illustrate and draw comparisons to several competitors on benchmark synthetic exercises and real problems of varying complexity.

Repeated exploration of a water surface to detect objects of interest and their subsequent monitoring is important in search-and-rescue or ocean clean-up operations. Since the location of any detected object is dynamic, we propose to address the combined surface exploration and monitoring of the detected objects by modeling spatio-temporal reward states and coordinating a team of vehicles to collect the rewards. The model characterizes the dynamics of the water surface and enables the planner to predict future system states. The state reward value relevant to the particular water surface cell increases over time and is nullified by being in a sensor range of a vehicle. Thus, the proposed multi-vehicle planning approach is to minimize the collective value of the dynamic model reward states. The purpose is to address vehicles' motion constraints by using model predictive control on receding horizon, thus fully exploiting the utilized vehicles' motion capabilities. Based on the evaluation results, the approach indicates improvement in a solution to the kinematic orienteering problem and the team orienteering problem in the monitoring task compared to the existing solutions. The proposed approach has been experimentally verified, supporting its feasibility in real-world monitoring tasks.

Various template-based and template-free approaches have been proposed for single-step retrosynthesis prediction in recent years. While these approaches demonstrate strong performance from a data-driven metrics standpoint, many model architectures do not incorporate underlying chemistry principles. Here, we propose a novel chemistry-aware retrosynthesis prediction framework that combines powerful data-driven models with prior domain knowledge. We present a tree-to-sequence transformer architecture that utilizes hierarchical SMILES grammar-based trees, incorporating crucial chemistry information that is often overlooked by SMILES text-based representations, such as local structures and functional groups. The proposed framework, grammar-based molecular attention tree transformer (G-MATT), achieves significant performance improvements compared to baseline retrosynthesis models. G-MATT achieves a promising top-1 accuracy of 51% (top-10 accuracy of 79.1%), invalid rate of 1.5%, and bioactive similarity rate of 74.8% on the USPTO-50K dataset. Additional analyses of G-MATT attention maps demonstrate the ability to retain chemistry knowledge without relying on excessively complex model architectures. Introduction Reaction prediction plays a pivotal role in computational chemistry, enabling efficient and precise synthetic route planning for complex organic molecules. Accurately modeling chemical processes has widespread implications, accelerating the discovery of novel compounds used in drug development, materials design, catalysis, polymer design, and more. Corresponding author Email address: venkat@columbia.edu Traditional reaction planning relied heavily on the expertise of chemists, which is both time-consuming and resource-intensive. In contrast, data-driven methods offer automated strategies for predicting accurate pathways. It has been argued that the development of hybrid approaches that combine data-driven techniques with chemistry knowledge is required for more robust and practical reaction prediction models [1, 2].

Multi-robot systems have become very popular in recent years because of their wide spectrum of applications, ranging from surveillance to cooperative payload transportation. Model Predictive Control (MPC) is a promising controller for multi-robot control because of its preview capability and ability to handle constraints easily. The performance of the MPC widely depends on many parameters, among which the prediction horizon is the major contributor. Increasing the prediction horizon beyond a limit drastically increases the computation cost. Tuning the value of the prediction horizon can be very time-consuming, and the tuning process must be repeated for every task. Moreover, instead of using a fixed horizon for an entire task, a better balance between performance and computation cost can be established if different prediction horizons can be employed for every robot at each time step. Further, for such variable prediction horizon MPC for multiple robots, on-demand collision avoidance is the key requirement. We propose Versatile On-demand Collision Avoidance (VODCA) strategy to comply with the variable horizon model predictive control. We also present a framework for learning the prediction horizon for the multi-robot system as a function of the states of the robots using the Soft Actor-Critic (SAC) RL algorithm. The results are illustrated and validated numerically for different multi-robot tasks.

In the past years, the application of neural networks as an alternative to classical numerical methods to solve Partial Differential Equations has emerged as a potential paradigm shift in this century-old mathematical field. However, in terms of practical applicability, computational cost remains a substantial bottleneck. Classical approaches try to mitigate this challenge by limiting the spatial resolution on which the PDEs are defined. For neural PDE solvers, we can do better: Here, we investigate the potential of state-of-the-art quantization methods on reducing computational costs. We show that quantizing the network weights and activations can successfully lower the computational cost of inference while maintaining performance. Our results on four standard PDE datasets and three network architectures show that quantization-aware training works across settings and three orders of FLOPs magnitudes. Finally, we empirically demonstrate that Pareto-optimality of computational cost vs performance is almost always achieved only by incorporating quantization.

Computational Fluid Dynamics (CFD) is widely used in different engineering fields, but accurate simulations are dependent upon proper meshing of the simulation domain. While highly refined meshes may ensure precision, they come with high computational costs. Similarly, adaptive remeshing techniques require multiple simulations and come at a great computational cost. This means that the meshing process is reliant upon expert knowledge and years of experience. Automating mesh generation can save significant time and effort and lead to a faster and more efficient design process. This paper presents a machine learning-based scheme that utilizes Graph Neural Networks (GNN) and expert guidance to automatically generate CFD meshes for aircraft models. In this work, we introduce a new 3D segmentation algorithm that outperforms two state-of-the-art models, PointNet++ and PointMLP, for surface classification. We also present a novel approach to project predictions from 3D mesh segmentation models to CAD surfaces using the conformal predictions method, which provides marginal statistical guarantees and robust uncertainty quantification and handling. We demonstrate that the addition of conformal predictions effectively enables the model to avoid under-refinement, hence failure, in CFD meshing even for weak and less accurate models. Finally, we demonstrate the efficacy of our approach through a real-world case study that demonstrates that our automatically generated mesh is comparable in quality to expert-generated meshes and enables the solver to converge and produce accurate results. Furthermore, we compare our approach to the alternative of adaptive remeshing in the same case study and find that our method is 5 times faster in the overall process of simulation. The code and data for this project are made publicly available at https://github.com/ahnobari/AutoSurf.

Atmospheric nitrogen oxides (NOx) primarily from fuel combustion have recognized acute and chronic health and environmental effects. Machine learning (ML) methods have significantly enhanced our capacity to predict NOx concentrations at ground-level with high spatiotemporal resolution but may suffer from high estimation bias since they lack physical and chemical knowledge about air pollution dynamics. Chemical transport models (CTMs) leverage this knowledge; however, accurate predictions of ground-level concentrations typically necessitate extensive post-calibration. Here, we present a physics-informed deep learning framework that encodes advection-diffusion mechanisms and fluid dynamics constraints to jointly predict NO2 and NOx and reduce ML model bias by 21-42%. Our approach captures fine-scale transport of NO2 and NOx, generates robust spatial extrapolation, and provides explicit uncertainty estimation. The framework fuses knowledge-driven physicochemical principles of CTMs with the predictive power of ML for air quality exposure, health, and policy applications. Our approach offers significant improvements over purely data-driven ML methods and has unprecedented bias reduction in joint NO2 and NOx prediction.