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Beyond empirical models: Discovering new constitutive laws in solids with graph-based equation discovery

Xu, Hao, Chen, Yuntian, Zhang, Dongxiao

arXiv.org Artificial Intelligence

Constitutive models are fundamental to solid mechanics and materials science, underpinning the quantitative description and prediction of material responses under diverse loading conditions. Traditional phenomenological models, which are derived through empirical fitting, often lack generalizability and rely heavily on expert intuition and predefined functional forms. In this work, we propose a graph - based equation discovery framework for the automated discovery of constitutive laws directly from multisourc e experimental data. This framework expresses equations as directed graphs, where nodes represent operators and variables, edges denote computational relations, and edge features encode parametric dependencies . This enables the generation and optimization of free - form symbolic expressions with undetermined material - specific parameters . Through the proposed framework, we have discovered new constitutive models for strain - rate effects in alloy steel materials and the deformation behavior of lithium metal. Com pared with conventional empirical models, these new models exhibit compact analytical structures and achieve higher accuracy. The proposed graph - based equation discovery framework provides a generalizable and interpretable approach for data - driven scientific mode l ling, particularly in contexts where traditional empirical formulations are inadequate for representing complex physical phenomena. Keywords: Constitutive model, graph, equation discovery, solid mechanics, data - driven modelling . Introduction Constitutive laws serve as fundamental elements in solid mechanics, establishing the relationship between kinematic measures and static quantities to characterize material - specific behavior. Unlike conservation principles and kinematic relations, which are derived from first principles and regarded as axiomatic foundations, constitutive models encapsulate empirical descriptions of material responses to external stimuli . Accordingly, they are typically established through phenomenological approaches, guided by systematic experimentation and theoretical generalization, to characterize nonlinear behaviors across varying conditions ( 1) . The accuracy and generality of constitutive models are critical for the reliability of mechanical analysis, directly influencing both theoretical developments and practical applications in computational mechanics and materials engineering.


Coupling Agent-based Modeling and Life Cycle Assessment to Analyze Trade-offs in Resilient Energy Transitions

Zhang, Beichen, Zaki, Mohammed T., Breunig, Hanna, Ajami, Newsha K.

arXiv.org Artificial Intelligence

Transitioning to sustainable and resilient energy systems requires navigating complex and interdependent trade-offs across environmental, social, and resource dimensions. Neglecting these trade-offs can lead to unintended consequences across sectors. However, existing assessments often evaluate emerging energy pathways and their impacts in silos, overlooking critical interactions such as regional resource competition and cumulative impacts. We present an integrated modeling framework that couples agent-based modeling and Life Cycle Assessment (LCA) to simulate how energy transition pathways interact with regional resource competition, ecological constraints, and community-level burdens. We apply the model to a case study in Southern California. The results demonstrate how integrated and multiscale decision making can shape energy pathway deployment and reveal spatially explicit trade-offs under scenario-driven constraints. This modeling framework can further support more adaptive and resilient energy transition planning on spatial and institutional scales.


Machine Learning Detection of Lithium Plating in Lithium-ion Cells: A Gaussian Process Approach

Patnaik, Ayush, Fogelquist, Jackson, Zufall, Adam B, Robinson, Stephen K, Lin, Xinfan

arXiv.org Artificial Intelligence

Lithium plating during fast charging is a critical degradation mechanism that accelerates capacity fade and can trigger catastrophic safety failures. Recent work has identified a distinctive dQ/dV peak above 4.0 V as a reliable signature of plating onset; however, conventional methods for computing dQ/dV rely on finite differencing with filtering, which amplifies sensor noise and introduces bias in peak location. In this paper, we propose a Gaussian Process (GP) framework for lithium plating detection by directly modeling the charge-voltage relationship Q(V) as a stochastic process with calibrated uncertainty. Leveraging the property that derivatives of GPs remain GPs, we infer dQ/dV analytically and probabilistically from the posterior, enabling robust detection without ad hoc smoothing. The framework provides three key benefits: (i) noise-aware inference with hyperparameters learned from data, (ii) closed-form derivatives with credible intervals for uncertainty quantification, and (iii) scalability to online variants suitable for embedded BMS. Experimental validation on Li-ion coin cells across a range of C-rates (0.2C-1C) and temperatures (0-40°C) demonstrates that the GP-based method reliably detects plating peaks under low-temperature, high-rate charging, while correctly reporting no peaks in baseline cases. The concurrence of GP-identified differential peaks, reduced charge throughput, and capacity fade measured via reference performance tests confirms the method's accuracy and robustness, establishing a practical pathway for real-time lithium plating detection.


The Download: extracting lithium, and what we still don't know about Sora

MIT Technology Review

The Download: extracting lithium, and what we still don't know about Sora On a bright afternoon in August, the shore of Utah's Great Salt Lake looks like something out of a science fiction film set in a scorching alien world. This otherworldly scene is the test site for a company called Lilac Solutions, which is developing a technology it says will shake up the United States' efforts to pry control over the global supply of lithium, the so-called "white gold" needed for electric vehicles and batteries, away from China. The startup is in a race to commercialize a new, less environmentally-damaging way to extract lithium from rocks. If everything pans out, it could significantly increase domestic supply at a crucial moment for the nation's lithium extraction industry. Last week OpenAI released Sora, a TikTok-style app that presents an endless feed of exclusively AI-generated videos, each up to 10 seconds long. The app allows you to create a "cameo" of yourself--a hyperrealistic avatar that mimics your appearance and voice--and insert other peoples' cameos into your own videos (depending on what permissions they set).


Human-AI Synergy in Adaptive Active Learning for Continuous Lithium Carbonate Crystallization Optimization

Masouleh, Shayan S. Mousavi, Sanz, Corey A., Jansonius, Ryan P., Cronin, Cara, Hein, Jason E., Hattrick-Simpers, Jason

arXiv.org Artificial Intelligence

As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity South American brines, require innovative purification techniques to be economically viable. Continuous crystallization is a promising method for producing battery-grade lithium carbonate, but its optimization is challenged by a complex parameter space and limited data. This study introduces a Human-in-the-Loop (HITL) assisted active learning framework to optimize the continuous crystallization of lithium carbonate. By integrating human expertise with data-driven insights, our approach accelerates the optimization of lithium extraction from challenging sources. Our results demonstrate the framework's ability to rapidly adapt to new data, significantly improving the process's tolerance to critical impurities like magnesium from the industry standard of a few hundred ppm to as high as 6000 ppm. This breakthrough makes the exploitation of low-grade, impurity-rich lithium resources feasible, potentially reducing the need for extensive pre-refinement processes. By leveraging artificial intelligence, we have refined operational parameters and demonstrated that lower-grade materials can be used without sacrificing product quality. This advancement is a significant step towards economically harnessing North America's vast lithium reserves, such as those in the Smackover Formation, and enhancing the sustainability of the global lithium supply chain.


Accelerating Battery Material Optimization through iterative Machine Learning

Lee, Seon-Hwa, Ye, Insoo, Lee, Changhwan, Kim, Jieun, Choi, Geunho, Nam, Sang-Cheol, Park, Inchul

arXiv.org Artificial Intelligence

The performance of battery materials is determined by their composition and the processing conditions employed during commercial-scale fabrication, where raw materials undergo complex processing steps with various additives to yield final products. As the complexity of these parameters expands with the development of industry, conventional one-factor-at-a-time (OFAT) experiment becomes old fashioned. While domain expertise aids in parameter optimization, this traditional approach becomes increasingly vulnerable to cognitive limitations and anthropogenic biases as the complexity of factors grows. Herein, we introduce an iterative machine learning (ML) framework that integrates active learning to guide targeted experimentation and facilitate incremental model refinement. This method systematically leverages comprehensive experimental observations, including both successful and unsuccessful results, effectively mitigating human-induced biases and alleviating data scarcity. Consequently, it significantly accelerates exploration within the high-dimensional design space. Our results demonstrate that active-learning-driven experimentation markedly reduces the total number of experimental cycles necessary, underscoring the transformative potential of ML-based strategies in expediting battery material optimization.


Geological Inference from Textual Data using Word Embeddings

Linphrachaya, Nanmanas, Gómez-Méndez, Irving, Siripatana, Adil

arXiv.org Artificial Intelligence

This research explores the use of Natural Language Processing (NLP) techniques to locate geological resources, with a specific focus on industrial minerals. By using word embeddings trained with the GloVe model, we extract semantic relationships between target keywords and a corpus of geological texts. The text is filtered to retain only words with geographical significance, such as city names, which are then ranked by their cosine similarity to the target keyword. Dimensional reduction techniques, including Principal Component Analysis (PCA), Autoencoder, Variational Autoencoder (VAE), and VAE with Long Short-Term Memory (VAE-LSTM), are applied to enhance feature extraction and improve the accuracy of semantic relations. For benchmarking, we calculate the proximity between the ten cities most semantically related to the target keyword and identified mine locations using the haversine equation. The results demonstrate that combining NLP with dimensional reduction techniques provides meaningful insights into the spatial distribution of natural resources. Although the result shows to be in the same region as the supposed location, the accuracy has room for improvement.


Managing Geological Uncertainty in Critical Mineral Supply Chains: A POMDP Approach with Application to U.S. Lithium Resources

Arief, Mansur, Alonso, Yasmine, Oshiro, CJ, Xu, William, Corso, Anthony, Yin, David Zhen, Caers, Jef K., Kochenderfer, Mykel J.

arXiv.org Artificial Intelligence

The world is entering an unprecedented period of critical mineral demand, driven by the global transition to renewable energy technologies and electric vehicles. This transition presents unique challenges in mineral resource development, particularly due to geological uncertainty-a key characteristic that traditional supply chain optimization approaches do not adequately address. To tackle this challenge, we propose a novel application of Partially Observable Markov Decision Processes (POMDPs) that optimizes critical mineral sourcing decisions while explicitly accounting for the dynamic nature of geological uncertainty. Through a case study of the U.S. lithium supply chain, we demonstrate that POMDP-based policies achieve superior outcomes compared to traditional approaches, especially when initial reserve estimates are imperfect. Our framework provides quantitative insights for balancing domestic resource development with international supply diversification, offering policymakers a systematic approach to strategic decision-making in critical mineral supply chains.


The Good Robot podcast: Lithium extraction in the Atacama with Sebastián Lehuedé

AIHub

Hosted by Eleanor Drage and Kerry McInerney, The Good Robot is a podcast which explores the many complex intersections between gender, feminism and technology. In this episode, we talk to Sebastián Lehuedé, a Lecturer in Ethics, AI, and Society at King's College London. We talk about data activism in Chile, how water-intensive lithium extraction affects people living in the Atacama desert, the importance of reflexive research ethics, and an accidental Sunday afternoon shot of tequila. Sebastián's research focuses on the governance of digital technologies from a global social justice perspective. His current project, AI's Nature, explores the connection between Artificial Intelligence and environmental justice.


Data-driven development of cycle prediction models for lithium metal batteries using multi modal mining

Lee, Jaewoong, Woo, Junhee, Kim, Sejin, Paulina, Cinthya, Park, Hyunmin, Kim, Hee-Tak, Park, Steve, Kim, Jihan

arXiv.org Artificial Intelligence

These authors contributed equally: J. Lee, J. Woo *: Corresponding author Corresponding author Email: Jihankim@kaist.ac.kr (Jihan Kim), stevepark@kaist.ac.kr (Steve Park), heetak.kim@kaist.ac.kr (Hee-Tak Kim) Abstract Recent advances in data-driven research have shown great potential in understanding the intricate relationships between materials and their performances. Herein, we introduce a novel multi modal data-driven approach employing an Automatic Battery data Collector (ABC) that integrates a large language model (LLM) with an automatic graph mining tool, Material Graph Digitizer (MatGD). This platform enables state-of-the-art accurate extraction of battery material data and cyclability performance metrics from diverse textual and graphical data sources. From the database derived through the ABC platform, we developed machine learning models that can accurately predict the capacity and stability of lithium metal batteries, which is the first-ever model developed to achieve such predictions. Our models were also experimentally validated, confirming practical applicability and reliability of our data-driven approach. INTRODUCTION Lithium metal batteries (LMBs) are a promising next-generation device that can achieve high capacity using lithium metal as an anode due to its exceptionally low density (0.534 g cm Therefore, these studies lack sufficient information to discern a comprehensive effect of different components on the battery performance. Additionally, previous mining research focused not on the entire battery cells but rather on the characteristics of individual battery components. Moreover, these studies were limited by the small number of entities considered and did not extract quantitative information such as concentrations or ratios. Furthermore, the absence of automatic graph mining tools made it difficult to obtain performance data from graphs, such as specific capacity and cycle stability.