XiaoFan Gui

Jiawei Chen, Xiaofan Gui, Shikai Fang et al.

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

Han Zhang, Xiaofan Gui, Shun Zheng et al.

Battery degradation remains a pivotal concern in the energy storage domain, with machine learning emerging as a potent tool to drive forward insights and solutions. However, this intersection of electrochemical science and machine learning poses complex challenges. Machine learning experts often grapple with the intricacies of battery science, while battery researchers face hurdles in adapting intricate models tailored to specific datasets. Beyond this, a cohesive standard for battery degradation modeling, inclusive of data formats and evaluative benchmarks, is conspicuously absent. Recognizing these impediments, we present BatteryML - a one-step, all-encompass, and open-source platform designed to unify data preprocessing, feature extraction, and the implementation of both traditional and state-of-the-art models. This streamlined approach promises to enhance the practicality and efficiency of research applications. BatteryML seeks to fill this void, fostering an environment where experts from diverse specializations can collaboratively contribute, thus elevating the collective understanding and advancement of battery research.The code for our project is publicly available on GitHub at https://github.com/microsoft/BatteryML.

Hangting Ye, Zhining Liu, Xinyi Shen et al.

Unsupervised Anomaly Detection (UAD) is a key data mining problem owing to its wide real-world applications. Due to the complete absence of supervision signals, UAD methods rely on implicit assumptions about anomalous patterns (e.g., scattered/sparsely/densely clustered) to detect anomalies. However, real-world data are complex and vary significantly across different domains. No single assumption can describe such complexity and be valid in all scenarios. This is also confirmed by recent research that shows no UAD method is omnipotent. Based on above observations, instead of searching for a magic universal winner assumption, we seek to design a general UAD Booster (UADB) that empowers any UAD models with adaptability to different data. This is a challenging task given the heterogeneous model structures and assumptions adopted by existing UAD methods. To achieve this, we dive deep into the UAD problem and find that compared to normal data, anomalies (i) lack clear structure/pattern in feature space, thus (ii) harder to learn by model without a suitable assumption, and finally, leads to (iii) high variance between different learners. In light of these findings, we propose to (i) distill the knowledge of the source UAD model to an imitation learner (booster) that holds no data assumption, then (ii) exploit the variance between them to perform automatic correction, and thus (iii) improve the booster over the original UAD model. We use a neural network as the booster for its strong expressive power as a universal approximator and ability to perform flexible post-hoc tuning. Note that UADB is a model-agnostic framework that can enhance heterogeneous UAD models in a unified way. Extensive experiments on over 80 tabular datasets demonstrate the effectiveness of UADB.

Han Zhang, Yuqi Li, Shun Zheng et al.

Accurately predicting the lifetime of battery cells in early cycles holds tremendous value for battery research and development as well as numerous downstream applications. This task is rather challenging because diverse conditions, such as electrode materials, operating conditions, and working environments, collectively determine complex capacity-degradation behaviors. However, current prediction methods are developed and validated under limited aging conditions, resulting in questionable adaptability to varied aging conditions and an inability to fully benefit from historical data collected under different conditions. Here we introduce a universal deep learning approach that is capable of accommodating various aging conditions and facilitating effective learning under low-resource conditions by leveraging data from rich conditions. Our key finding is that incorporating inter-cell feature differences, rather than solely considering single-cell characteristics, significantly increases the accuracy of battery lifetime prediction and its cross-condition robustness. Accordingly, we develop a holistic learning framework accommodating both single-cell and inter-cell modeling. A comprehensive benchmark is built for evaluation, encompassing 401 battery cells utilizing 5 prevalent electrode materials across 168 cycling conditions. We demonstrate remarkable capabilities in learning across diverse aging conditions, exclusively achieving 10% prediction error using the first 100 cycles, and in facilitating low-resource learning, almost halving the error of single-cell modeling in many cases. More broadly, by breaking the learning boundaries among different aging conditions, our approach could significantly accelerate the development and optimization of lithium-ion batteries.

Bo Ma, Hang Li, ZeHua Hu et al.

Multi-agent systems powered by large language models have demonstrated remarkable capabilities across diverse domains, yet existing automated design approaches seek monolithic solutions that fail to adapt resource allocation based on query complexity and domain requirements. This paper introduces AutoMaAS, a self-evolving multi-agent architecture search framework that leverages neural architecture search principles to automatically discover optimal agent configurations through dynamic operator lifecycle management and automated machine learning techniques. Our approach incorporates four key innovations: (1) automatic operator generation, fusion, and elimination based on performance-cost analysis, (2) dynamic cost-aware optimization with real-time parameter adjustment, (3) online feedback integration for continuous architecture refinement, and (4) enhanced interpretability through decision tracing mechanisms. Extensive experiments across six benchmarks demonstrate that AutoMaAS achieves 1.0-7.1\% performance improvement while reducing inference costs by 3-5\% compared to state-of-the-art methods. The framework shows superior transferability across datasets and LLM backbones, establishing a new paradigm for automated multi-agent system design in the era of large language models.

Bo Ma, Hang Li, ZeHua Hu et al.

Foundation models have revolutionized artificial intelligence, yet their application in recommender systems remains limited by reasoning opacity and knowledge constraints. This paper introduces AgenticRAG, a novel framework that combines tool-augmented foundation models with retrieval-augmented generation for zero-shot explainable recommendations. Our approach integrates external tool invocation, knowledge retrieval, and chain-of-thought reasoning to create autonomous recommendation agents capable of transparent decision-making without task-specific training. Experimental results on three real-world datasets demonstrate that AgenticRAG achieves consistent improvements over state-of-the-art baselines, with NDCG@10 improvements of 0.4\% on Amazon Electronics, 0.8\% on MovieLens-1M, and 1.6\% on Yelp datasets. The framework exhibits superior explainability while maintaining computational efficiency comparable to traditional methods.

Bo Ma, Hang Li, ZeHua Hu et al.

Contemporary generative recommendation systems face significant challenges in handling multimodal data, eliminating algorithmic biases, and providing transparent decision-making processes. This paper introduces an enhanced generative recommendation framework that addresses these limitations through five key innovations: multimodal fusion architecture, retrieval-augmented generation mechanisms, causal inference-based debiasing, explainable recommendation generation, and real-time adaptive learning capabilities. Our framework leverages advanced large language models as the backbone while incorporating specialized modules for cross-modal understanding, contextual knowledge integration, bias mitigation, explanation synthesis, and continuous model adaptation. Extensive experiments on three benchmark datasets (MovieLens-25M, Amazon-Electronics, Yelp-2023) demonstrate consistent improvements in recommendation accuracy, fairness, and diversity compared to existing approaches. The proposed framework achieves up to 2.3% improvement in NDCG@10 and 1.4% enhancement in diversity metrics while maintaining computational efficiency through optimized inference strategies.

Bo Ma, Hang Li, ZeHua Hu et al.

Interactive conversational recommender systems have gained significant attention for their ability to capture user preferences through natural language interactions. However, existing approaches face substantial challenges in handling dynamic user preferences, maintaining conversation coherence, and balancing multiple ranking objectives simultaneously. This paper introduces AgentRec, a next-generation LLM-powered multi-agent collaborative recommendation framework that addresses these limitations through hierarchical agent networks with adaptive intelligence. Our approach employs specialized LLM-powered agents for conversation understanding, preference modeling, context awareness, and dynamic ranking, coordinated through an adaptive weighting mechanism that learns from interaction patterns. We propose a three-tier learning strategy combining rapid response for simple queries, intelligent reasoning for complex preferences, and deep collaboration for challenging scenarios. Extensive experiments on three real-world datasets demonstrate that AgentRec achieves consistent improvements over state-of-the-art baselines, with 2.8\% enhancement in conversation success rate, 1.9\% improvement in recommendation accuracy (NDCG@10), and 3.2\% better conversation efficiency while maintaining comparable computational costs through intelligent agent coordination.

Yuqi Li, Han Zhang, Xiaofan Gui et al.

Battery degradation is governed by complex and randomized cyclic conditions, yet existing modeling and prediction frameworks usually rely on rigid, unchanging protocols that fail to capture real-world dynamics. The stochastic electrical signals make such prediction extremely challenging, while, on the other hand, they provide abundant additional information, such as voltage fluctuations, which may probe the degradation mechanisms. Here, we present chemistry-aware battery degradation prediction under dynamic conditions with machine learning, which integrates hidden Markov processes for realistic power simulations, an automated batch-testing system that generates a large electrochemical dataset under randomized conditions, an interfacial chemistry database derived from high-throughput X-ray photoelectron spectroscopy for mechanistic probing, and a machine learning model for prediction. By automatically constructing a polynomial-scale feature space from irregular electrochemical curves, our model accurately predicts both battery life and critical knee points. This feature space also predicts the composition of the solid electrolyte interphase, revealing six distinct failure mechanisms-demonstrating a viable approach to use electrical signals to infer interfacial chemistry. This work establishes a scalable and adaptive framework for integrating chemical engineering and data science to advance noninvasive diagnostics and optimize processes for more durable and sustainable energy storage technologies.