MatTools: Benchmarking Large Language Models for Materials Science Tools

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based computational approaches have been developed in which materials properties can be calculated. Here, we propose a benchmark application to evaluate the proficiency of LLMs to answer materials science questions through the generation and safe execution of codes based on such physics-based computational materials science packages. MatTools is built on two complementary components: a materials simulation tool question-answer (QA) benchmark and a real-world tool-usage benchmark. We designed an automated methodology to efficiently collect real-world materials science tool-use examples. The QA benchmark, derived from the pymatgen (Python Materials Genomics) codebase and documentation, comprises 69,225 QA pairs that assess the ability of an LLM to understand materials science tools. The real-world benchmark contains 49 tasks (138 subtasks) requiring the generation of functional Python code for materials property calculations. Our evaluation of diverse LLMs yields three key insights: (1)Generalists outshine specialists;(2)AI knows AI; and (3)Simpler is better. MatTools provides a standardized framework for assessing and improving LLM capabilities for materials science tool applications, facilitating the development of more effective AI systems for materials science and general scientific research.

MGFF-TDNN: A Multi-Granularity Feature Fusion TDNN Model with Depth-Wise Separable Module for Speaker Verification

In speaker verification, traditional models often emphasize modeling long-term contextual features to capture global speaker characteristics. However, this approach can neglect fine-grained voiceprint information, which contains highly discriminative features essential for robust speaker embeddings. This paper introduces a novel model architecture, termed MGFF-TDNN, based on multi-granularity feature fusion. The MGFF-TDNN leverages a two-dimensional depth-wise separable convolution module, enhanced with local feature modeling, as a front-end feature extractor to effectively capture time-frequency domain features. To achieve comprehensive multi-granularity feature fusion, we propose the M-TDNN structure, which integrates global contextual modeling with fine-grained feature extraction by combining time-delay neural networks and phoneme-level feature pooling. Experiments on the VoxCeleb dataset demonstrate that the MGFF-TDNN achieves outstanding performance in speaker verification while remaining efficient in terms of parameters and computational resources.

HistLLM: A Unified Framework for LLM-Based Multimodal Recommendation with User History Encoding and Compression

While large language models (LLMs) have proven effective in leveraging textual data for recommendations, their application to multimodal recommendation tasks remains relatively underexplored. Although LLMs can process multimodal information through projection functions that map visual features into their semantic space, recommendation tasks often require representing users' history interactions through lengthy prompts combining text and visual elements, which not only hampers training and inference efficiency but also makes it difficult for the model to accurately capture user preferences from complex and extended prompts, leading to reduced recommendation performance. To address this challenge, we introduce HistLLM, an innovative multimodal recommendation framework that integrates textual and visual features through a User History Encoding Module (UHEM), compressing multimodal user history interactions into a single token representation, effectively facilitating LLMs in processing user preferences. Extensive experiments demonstrate the effectiveness and efficiency of our proposed mechanism.

Extract, Match, and Score: An Evaluation Paradigm for Long Question-context-answer Triplets in Financial Analysis

The rapid advancement of large language models (LLMs) has sparked widespread adoption across diverse applications, making robust evaluation frameworks crucial for assessing their performance. While conventional evaluation metrics remain applicable for shorter texts, their efficacy diminishes when evaluating the quality of long-form answers. This limitation is particularly critical in real-world scenarios involving extended questions, extensive context, and long-form answers, such as financial analysis or regulatory compliance. In this paper, we use a practical financial use case to illustrate applications that handle "long question-context-answer triplets". We construct a real-world financial dataset comprising long triplets and demonstrate the inadequacies of traditional metrics. To address this, we propose an effective Extract, Match, and Score (EMS) evaluation approach tailored to the complexities of long-form LLMs' outputs, providing practitioners with a reliable methodology for assessing LLMs' performance in complex real-world scenarios.

Drift-Aware Federated Learning: A Causal Perspective

Federated learning (FL) facilitates collaborative model training among multiple clients while preserving data privacy, often resulting in enhanced performance compared to models trained by individual clients. However, factors such as communication frequency and data distribution can contribute to feature drift, hindering the attainment of optimal training performance. This paper examine the relationship between model update drift and global as well as local optimizer from causal perspective. The influence of the global optimizer on feature drift primarily arises from the participation frequency of certain clients in server updates, whereas the effect of the local optimizer is typically associated with imbalanced data distributions.To mitigate this drift, we propose a novel framework termed Causal drift-Aware Federated lEarning (CAFE). CAFE exploits the causal relationship between feature-invariant components and classification outcomes to independently calibrate local client sample features and classifiers during the training phase. In the inference phase, it eliminated the drifts in the global model that favor frequently communicating clients.Experimental results demonstrate that CAFE's integration of feature calibration, parameter calibration, and historical information effectively reduces both drift towards majority classes and tendencies toward frequently communicating nodes.

Inductive Spatio-Temporal Kriging with Physics-Guided Increment Training Strategy for Air Quality Inference

The deployment of sensors for air quality monitoring is constrained by high costs, leading to inadequate network coverage and data deficits in some areas. Utilizing existing observations, spatio-temporal kriging is a method for estimating air quality at unobserved locations during a specific period. Inductive spatio-temporal kriging with increment training strategy has demonstrated its effectiveness using virtual nodes to simulate unobserved nodes. However, a disparity between virtual and real nodes persists, complicating the application of learning patterns derived from virtual nodes to actual unobserved ones. To address these limitations, this paper presents a Physics-Guided Increment Training Strategy (PGITS). Specifically, we design a dynamic graph generation module to incorporate the advection and diffusion processes of airborne particles as physical knowledge into the graph structure, dynamically adjusting the adjacency matrix to reflect physical interactions between nodes. By using physics principles as a bridge between virtual and real nodes, this strategy ensures the features of virtual nodes and their pseudo labels are closer to actual nodes. Consequently, the learned patterns of virtual nodes can be applied to actual unobserved nodes for effective kriging.

Efficient UAV Swarm-Based Multi-Task Federated Learning with Dynamic Task Knowledge Sharing

UAV swarms are widely used in emergency communications, area monitoring, and disaster relief. Coordinated by control centers, they are ideal for federated learning (FL) frameworks. However, current UAV-assisted FL methods primarily focus on single tasks, overlooking the need for multi-task training. In disaster relief scenarios, UAVs perform tasks such as crowd detection, road feasibility analysis, and disaster assessment, which exhibit time-varying demands and potential correlations. In order to meet the time-varying requirements of tasks and complete multiple tasks efficiently under resource constraints, in this paper, we propose a UAV swarm based multi-task FL framework, where ground emergency vehicles (EVs) collaborate with UAVs to accomplish multiple tasks efficiently under constrained energy and bandwidth resources. Through theoretical analysis, we identify key factors affecting task performance and introduce a task attention mechanism to dynamically evaluate task importance, thereby achieving efficient resource allocation. Additionally, we propose a task affinity (TA) metric to capture the dynamic correlation among tasks, thereby promoting task knowledge sharing to accelerate training and improve the generalization ability of the model in different scenarios. To optimize resource allocation, we formulate a two-layer optimization problem to jointly optimize UAV transmission power, computation frequency, bandwidth allocation, and UAV-EV associations. For the inner problem, we derive closed-form solutions for transmission power, computation frequency, and bandwidth allocation and apply a block coordinate descent method for optimization. For the outer problem, a two-stage algorithm is designed to determine optimal UAV-EV associations. Furthermore, theoretical analysis reveals a trade-off between UAV energy consumption and multi-task performance.

Invariant Federated Learning: A Novel Approach to Addressing Challenges in Federated Learning for Edge Intelligence

Federated learning (FL) has become a crucial solution for distributed learning in edge intelligence, addressing communication constraints and privacy protection. However, challenges such as heterogeneous and asynchronous clients significantly impact model performance. This paper analyzes the harm of abnormal clients through parameter orthogonal decomposition innovatively and shows that the exit of abnormal clients can guarantee the effect of the model in most clients. To ensure the models' performance on exited abnormal clients and those who lack training resources, we also introduce a Federated Learning with Invariant Penalty for Generalization (FedIPG). With the assistance of the invariant penalty term, the model can achieve robust generalization capability. This approach indirectly mitigates the effects of data heterogeneity and asynchrony without additional communication overhead, making it ideal for edge intelligence systems. Our theoretical and empirical results demonstrate that FedIPG, combined with an exit strategy, enhances both in-distribution performance and out-of-distribution generalization capabilities while maintaining model convergence. This approach provides a robust framework for federated learning in resource-constrained environments while offering preliminary causal insights.

The Impact Analysis of Delays in Asynchronous Federated Learning with Data Heterogeneity for Edge Intelligence

Federated learning (FL) has provided a new methodology for coordinating a group of clients to train a machine learning model collaboratively, bringing an efficient paradigm in edge intelligence. Despite its promise, FL faces several critical challenges in practical applications involving edge devices, such as data heterogeneity and delays stemming from communication and computation constraints. This paper examines the impact of unknown causes of delay on training performance in an Asynchronous Federated Learning (AFL) system with data heterogeneity. Initially, an asynchronous error definition is proposed, based on which the solely adverse impact of data heterogeneity is theoretically analyzed within the traditional Synchronous Federated Learning (SFL) framework. Furthermore, Asynchronous Updates with Delayed Gradients (AUDG), a conventional AFL scheme, is discussed. Investigation into AUDG reveals that the negative influence of data heterogeneity is correlated with delays, while a shorter average delay from a specific client does not consistently enhance training performance. In order to compensate for the scenarios where AUDG are not adapted, Pseudo-synchronous Updates by Reusing Delayed Gradients (PSURDG) is proposed, and its theoretical convergence is analyzed. In both AUDG and PSURDG, only a random set of clients successfully transmits their updated results to the central server in each iteration. The critical difference between them lies in whether the delayed information is reused. Finally, both schemes are validated and compared through theoretical analysis and simulations, demonstrating more intuitively that discarding outdated information due to time delays is not always the best approach.

MAB-Based Channel Scheduling for Asynchronous Federated Learning in Non-Stationary Environments

Federated learning enables distributed model training across clients under central coordination without raw data exchange. However, in wireless implementations, frequent parameter updates between the server and clients create significant communication overhead. While existing research assumes known channel state information (CSI) or stationary distributions, practical wireless channels exhibit non-stationary characteristics due to channel fading, user mobility, and hostile attacks. The unavailability of CSI and time-varying statistics can cause unpredictable transmission failures, exacerbating client staleness and affecting model convergence. To address these challenges, we propose an asynchronous federated learning scheduling framework for non-stationary channel environments to reduce staleness while promoting fair and efficient communication and aggregation.We focus on two channel scenarios: extremely non-stationary and piecewise stationary. Age of Information (AoI) quantifies client staleness under non-stationary conditions. Through a rigorous convergence analysis, we explore how AoI and per-round client participation affect learning performance. The scheduling problem is modeled within a multi-armed bandit (MAB) framework, and we derive the theoretical lower bounds on AoI regret. Based on these findings, we develop scheduling strategies for both scenarios using the GLR-CUCB and M-exp3 algorithms, also deriving their respective upper bounds on AoI regret. To address imbalanced client updates, we introduce an adaptive allocation strategy that incorporates marginal utility and fairness. Simulations demonstrate that our algorithm reduces AoI regret growth, accelerates federated learning convergence, and promotes fairer aggregation.