Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable geometric deep learning (GDL) model for chemical mixtures, DiffMix, which is applied in guiding robotic experimentation and optimization towards fast-charging battery electrolytes. In particular, we extend mixture thermodynamic and transport laws by creating GDL-learnable physical coefficients. We evaluate our model with mixture thermodynamics and ion transport properties, where we show improved prediction accuracy and model robustness of DiffMix than its purely data-driven variants. Furthermore, with a robotic experimentation setup, Clio, we improve ionic conductivity of electrolytes by over 18.8% within 10 experimental steps, via differentiable optimization built on DiffMix gradients. By combining GDL, mixture physics laws, and robotic experimentation, DiffMix expands the predictive modeling methods for chemical mixtures and enables efficient optimization in large chemical spaces.

Abstract--Mobile robots often have limited battery life and need to recharge periodically. This paper presents an RRTbased path-planning algorithm that addresses battery power management. A path is generated continuously from the robot's current position to its recharging station. The robot decides if a recharge is needed based on the energy required to travel on that path and the robot's current power. RRT* is used to generate the first path, and then subsequent paths are made using information from previous trees. Finally, the presented algorithm was compared with Extended Rate Random Tree (ERRT) algorithm [4].

Lithium-ion batteries are widely used in various applications, including electric vehicles and renewable energy storage. The prediction of the remaining useful life (RUL) of batteries is crucial for ensuring reliable and efficient operation, as well as reducing maintenance costs. However, determining the life cycle of batteries in real-world scenarios is challenging, and existing methods have limitations in predicting the number of cycles iteratively. In addition, existing works often oversimplify the datasets, neglecting important features of the batteries such as temperature, internal resistance, and material type. To address these limitations, this paper proposes a two-stage remaining useful life prediction scheme for Lithium-ion batteries using a spatio-temporal multimodal attention network (ST-MAN). The proposed model is designed to iteratively predict the number of cycles required for the battery to reach the end of its useful life, based on available data. The proposed ST-MAN is to capture the complex spatio-temporal dependencies in the battery data, including the features that are often neglected in existing works. Experimental results demonstrate that the proposed ST-MAN model outperforms existing CNN and LSTM-based methods, achieving state-of-the-art performance in predicting the remaining useful life of Li-ion batteries. The proposed method has the potential to improve the reliability and efficiency of battery operations and is applicable in various industries, including automotive and renewable energy.

Lithium metal battery (LMB) has the potential to be the next-generation battery system because of its high theoretical energy density. However, defects known as dendrites are formed by heterogeneous lithium (Li) plating, which hinders the development and utilization of LMBs. Non-destructive techniques to observe the dendrite morphology often use X-ray computed tomography (XCT) to provide cross-sectional views. To retrieve three-dimensional structures inside a battery, image segmentation becomes essential to quantitatively analyze XCT images. This work proposes a new semantic segmentation approach using a transformer-based neural network called TransforCNN that is capable of segmenting out dendrites from XCT data. In addition, we compare the performance of the proposed TransforCNN with three other algorithms, such as U-Net, Y-Net, and E-Net, consisting of an Ensemble Network model for XCT analysis. Our results show the advantages of using TransforCNN when evaluating over-segmentation metrics, such as mean Intersection over Union (mIoU) and mean Dice Similarity Coefficient (mDSC) as well as through several qualitatively comparative visualizations.

Scientific researchers frequently use the in situ synchrotron high-energy powder X-ray diffraction (XRD) technique to examine the crystallographic structures of materials in functional devices such as rechargeable battery materials. We propose a method for identifying artifacts in experimental XRD images. The proposed method uses deep learning convolutional neural network architectures, such as tunable U-Nets to identify the artifacts. In particular, the predicted artifacts are evaluated against the corresponding ground truth (manually implemented) using the overall true positive rate or recall. The result demonstrates that the U-Nets can consistently produce great recall performance at 92.4% on the test dataset, which is not included in the training, with a 34% reduction in average false positives in comparison to the conventional method. The U-Nets also reduce the time required to identify and separate artifacts by more than 50%. Furthermore, the exclusion of the artifacts shows major changes in the integrated 1D XRD pattern, enhancing further analysis of the post-processing XRD data.

Accurate battery lifetime prediction is important for preventative maintenance, warranties, and improved cell design and manufacturing. However, manufacturing variability and usage-dependent degradation make life prediction challenging. Here, we investigate new features derived from capacity-voltage data in early life to predict the lifetime of cells cycled under widely varying charge rates, discharge rates, and depths of discharge. Features were extracted from regularly scheduled reference performance tests (i.e., low rate full cycles) during cycling. The early-life features capture a cell's state of health and the rate of change of component-level degradation modes, some of which correlate strongly with cell lifetime. Using a newly generated dataset from 225 nickel-manganese-cobalt/graphite Li-ion cells aged under a wide range of conditions, we demonstrate a lifetime prediction of in-distribution cells with 15.1% mean absolute percentage error using no more than the first 15% of data, for most cells. Further testing using a hierarchical Bayesian regression model shows improved performance on extrapolation, achieving 21.8% mean absolute percentage error for out-of-distribution cells. Our approach highlights the importance of using domain knowledge of lithium-ion battery degradation modes to inform feature engineering. Further, we provide the community with a new publicly available battery aging dataset with cells cycled beyond 80% of their rated capacity.

For centuries, researchers have sought out ways to connect disparate areas of knowledge. While early scholars (Galileo, da Vinci, etc.) were experts across fields, specialization has taken hold later. With the advent of Artificial Intelligence, we can now explore relationships across areas (e.g., mechanics-biology) or disparate domains (e.g., failure mechanics-art). To achieve this, we use a fine-tuned Large Language Model (LLM), here for a subset of knowledge in multiscale materials failure. The approach includes the use of a general-purpose LLM to distill question-answer pairs from raw sources followed by LLM fine-tuning. The resulting MechGPT LLM foundation model is used in a series of computational experiments to explore its capacity for knowledge retrieval, various language tasks, hypothesis generation, and connecting knowledge across disparate areas. While the model has some ability to recall knowledge from training, we find that LLMs are particularly useful to extract structural insights through Ontological Knowledge Graphs. These interpretable graph structures provide explanatory insights, frameworks for new research questions, and visual representations of knowledge that also can be used in retrieval-augmented generation. Three versions of MechGPT are discussed, featuring different sizes from 13 billion to 70 billion parameters, and reaching context lengths of more than 10,000 tokens. This provides ample capacity for sophisticated retrieval augmented strategies, as well as agent-based modeling where multiple LLMs interact collaboratively and/or adversarially, the incorporation of new data from the literature or web searches, as well as multimodality.

Autonomous exploration without interruption is important in scenarios such as search and rescue and precision agriculture, where consistent presence is needed to detect events over large areas. Ergodic search already derives continuous coverage trajectories in these scenarios so that a robot spends more time in areas with high information density. However, existing literature on ergodic search does not consider the robot's energy constraints, limiting how long a robot can explore. In fact, if the robots are battery-powered, it is physically not possible to continuously explore on a single battery charge. Our paper tackles this challenge by integrating ergodic search methods with energy-aware coverage. We trade off battery usage and coverage quality, maintaining uninterrupted exploration of a given space by at least one agent. Our approach derives an abstract battery model for future state-of-charge estimation and extends canonical ergodic search to ergodic search under battery constraints. Empirical data from simulations and real-world experiments demonstrate the effectiveness of our energy-aware ergodic search, which ensures continuous and uninterrupted exploration and guarantees spatial coverage.

This came during a discussion with Venkat Viswanathan about the potential for electric aviation--an exciting prospect as well as a huge challenge, given the steep demands on batteries during flight. In our discussion, Viswanathan said one of the reasons he saw hope for electric aviation is the potential of AI to speed up battery research. In fact, he cofounded a startup called Aionics in 2020 to bring AI into battery development. On stage at ClimateTech, Viswanathan announced a new research partnership that he says could make AI a key force in developing future EV batteries. The deal is between Aionics and Cellforce, a German battery maker that's a subsidiary of Porsche.

Model identification of battery dynamics is a central problem in energy research; many energy management systems and design processes rely on accurate battery models for efficiency optimization. The standard methodology for battery modelling is traditional design of experiments (DoE), where the battery dynamics are excited with many different current profiles and the measured outputs are used to estimate the system dynamics. However, although it is possible to obtain useful models with the traditional approach, the process is time consuming and expensive because of the need to sweep many different current-profile configurations. In the present work, a novel DoE approach is developed based on deep reinforcement learning, which alters the configuration of the experiments on the fly based on the statistics of past experiments. Instead of sticking to a library of predefined current profiles, the proposed approach modifies the current profiles dynamically by updating the output space covered by past measurements, hence only the current profiles that are informative for future experiments are applied. Simulations and real experiments are used to show that the proposed approach gives models that are as accurate as those obtained with traditional DoE but by using 85\% less resources.