The increasing demands of sustainable energy, electronics, and biomedical applications call for next-generation functional materials with unprecedented properties. Of particular interest are emerging materials that display exceptional physical properties, making them promising candidates in energy-efficient microelectronic devices. As the conventional Edisonian approach becomes significantly outpaced by growing societal needs, emerging computational modeling and machine learning (ML) methods are employed for the rational design of materials. However, the complex physical mechanisms, cost of first-principles calculations, and the dispersity and scarcity of data pose challenges to both physics-based and data-driven materials modeling. Moreover, the combinatorial composition-structure design space is high-dimensional and often disjoint, making design optimization nontrivial. In this Account, we review a team effort toward establishing a framework that integrates data-driven and physics-based methods to address these challenges and accelerate materials design. We begin by presenting our integrated materials design framework and its three components in a general context. We then provide an example of applying this materials design framework to metal-insulator transition (MIT) materials, a specific type of emerging materials with practical importance in next-generation memory technologies. We identify multiple new materials which may display this property and propose pathways for their synthesis. Finally, we identify some outstanding challenges in data-driven materials design, such as materials data quality issues and property-performance mismatch. We seek to raise awareness of these overlooked issues hindering materials design, thus stimulating efforts toward developing methods to mitigate the gaps.

As the complexity and dynamism of financial markets continue to grow, traditional financial risk prediction methods increasingly struggle to handle large datasets and intricate behavior patterns. This paper explores the feasibility and effectiveness of using deep learning and big data algorithms for financial risk behavior prediction. First, the application and advantages of deep learning and big data algorithms in the financial field are analyzed. Then, a deep learning-based big data risk prediction framework is designed and experimentally validated on actual financial datasets. The experimental results show that this method significantly improves the accuracy of financial risk behavior prediction and provides valuable support for risk management in financial institutions. Challenges in the application of deep learning are also discussed, along with potential directions for future research.

Efficient computation of graph diffusion equations (GDEs), such as Personalized PageRank, Katz centrality, and the Heat kernel, is crucial for clustering, training neural networks, and many other graph-related problems. Standard iterative methods require accessing the whole graph per iteration, making them time-consuming for large-scale graphs. While existing local solvers approximate diffusion vectors through heuristic local updates, they often operate sequentially and are typically designed for specific diffusion types, limiting their applicability. Given that diffusion vectors are highly localizable, as measured by the participation ratio, this paper introduces a novel framework for approximately solving GDEs using a local diffusion process. This framework reveals the suboptimality of existing local solvers. Furthermore, our approach effectively localizes standard iterative solvers by designing simple and provably sublinear time algorithms. These new local solvers are highly parallelizable, making them well-suited for implementation on GPUs. We demonstrate the effectiveness of our framework in quickly obtaining approximate diffusion vectors, achieving up to a hundred-fold speed improvement, and its applicability to large-scale dynamic graphs. Our framework could also facilitate more efficient local message-passing mechanisms for GNNs.

In this study, we immerse in the intricate world of patterns, examining the structural details of Indian medieval architecture for the discovery of motifs with great application potential from the mechanical metastructure perspective. The motifs that specifically engrossed us are derived from the tomb of I'timad-ud-Daula, situated in the city of Agra, close to the Taj Mahal. In an exploratory study, we designed nine interlaced metastructures inspired from the tomb's motifs. We fabricated the metastructures using additive manufacturing and studied their vibration characteristics experimentally and numerically. We also investigated bandgap modulation with metallic inserts in honeycomb interlaced metastructures. The comprehensive study of these metastructure panels reveals their high performance in controlling elastic wave propagation and generating suitable frequency bandgaps, hence having potential applications as waveguides for noise and vibration control. Finally, we developed a novel AI-based model trained on numerical datasets for the inverse design of metastructures with a desired bandgap.

Multi-axle autonomous mobile robots (AMRs) are set to revolutionize the future of robotics in logistics. As the backbone of next-generation solutions, these robots face a critical challenge: managing and minimizing the swept volume during turns while maintaining precise control. Traditional systems designed for standard vehicles often struggle with the complex dynamics of multi-axle configurations, leading to inefficiency and increased safety risk in confined spaces. Our innovative framework overcomes these limitations by combining swept volume minimization with Signed Distance Field (SDF) path planning and model predictive control (MPC) for independent wheel steering. This approach not only plans paths with an awareness of the swept volume but actively minimizes it in real-time, allowing each axle to follow a precise trajectory while significantly reducing the space the vehicle occupies. By predicting future states and adjusting the turning radius of each wheel, our method enhances both maneuverability and safety, even in the most constrained environments. Unlike previous works, our solution goes beyond basic path calculation and tracking, offering real-time path optimization with minimal swept volume and efficient individual axle control. To our knowledge, this is the first comprehensive approach to tackle these challenges, delivering life-saving improvements in control, efficiency, and safety for multi-axle AMRs. Furthermore, we will open-source our work to foster collaboration and enable others to advance safer, more efficient autonomous systems.

Diffusion-based audio-driven talking avatar methods have recently gained attention for their high-fidelity, vivid, and expressive results. However, their slow inference speed limits practical applications. Despite the development of various distillation techniques for diffusion models, we found that naive diffusion distillation methods do not yield satisfactory results. Distilled models exhibit reduced robustness with open-set input images and a decreased correlation between audio and video compared to teacher models, undermining the advantages of diffusion models. To address this, we propose FADA (Fast Diffusion Avatar Synthesis with Mixed-Supervised Multi-CFG Distillation). We first designed a mixed-supervised loss to leverage data of varying quality and enhance the overall model capability as well as robustness. Additionally, we propose a multi-CFG distillation with learnable tokens to utilize the correlation between audio and reference image conditions, reducing the threefold inference runs caused by multi-CFG with acceptable quality degradation. Extensive experiments across multiple datasets show that FADA generates vivid videos comparable to recent diffusion model-based methods while achieving an NFE speedup of 4.17-12.5 times. Demos are available at our webpage http://fadavatar.github.io.

This paper presents a novel approach to improve the Model Predictive Path Integral (MPPI) control by using a transformer to initialize the mean control sequence. Traditional MPPI methods often struggle with sample efficiency and computational costs due to suboptimal initial rollouts. We propose TransformerMPPI, which uses a transformer trained on historical control data to generate informed initial mean control sequences. TransformerMPPI combines the strengths of the attention mechanism in transformers and sampling-based control, leading to improved computational performance and sample efficiency. The ability of the transformer to capture long-horizon patterns in optimal control sequences allows TransformerMPPI to start from a more informed control sequence, reducing the number of samples required, and accelerating convergence to optimal control sequence. We evaluate our method on various control tasks, including avoidance of collisions in a 2D environment and autonomous racing in the presence of static and dynamic obstacles. Numerical simulations demonstrate that TransformerMPPI consistently outperforms traditional MPPI algorithms in terms of overall average cost, sample efficiency, and computational speed in the presence of static and dynamic obstacles.

Significant advances have been achieved in leveraging foundation models, such as large language models (LLMs), to accelerate complex scientific workflows. In this work we introduce FoamPilot, a proof-of-concept LLM agent designed to enhance the usability of FireFOAM, a specialized solver for fire dynamics and fire suppression simulations built using OpenFOAM, a popular open-source toolbox for computational fluid dynamics (CFD). FoamPilot provides three core functionalities: code insight, case configuration and simulation evaluation. Code insight is an alternative to traditional keyword searching leveraging retrieval-augmented generation (RAG) and aims to enable efficient navigation and summarization of the FireFOAM source code for developers and experienced users. For case configuration, the agent interprets user requests in natural language and aims to modify existing simulation setups accordingly to support intermediate users. FoamPilot's job execution functionality seeks to manage the submission and execution of simulations in high-performance computing (HPC) environments and provide preliminary analysis of simulation results to support less experienced users. Promising results were achieved for each functionality, particularly for simple tasks, and opportunities were identified for significant further improvement for more complex tasks. The integration of these functionalities into a single LLM agent is a step aimed at accelerating the simulation workflow for engineers and scientists employing FireFOAM for complex simulations critical for improving fire safety.

In the absence of extensive human-annotated data for complex reasoning tasks, self-improvement -- where models are trained on their own outputs -- has emerged as a primary method for enhancing performance. However, the critical factors underlying the mechanism of these iterative self-improving methods remain poorly understood, such as under what conditions self-improvement is effective, and what are the bottlenecks in the current iterations. In this work, we identify and propose methods to monitor two pivotal factors in this iterative process: (1) the model's ability to generate sufficiently diverse responses (exploration); and (2) the effectiveness of external rewards in distinguishing high-quality candidates from lower-quality ones (exploitation). Using mathematical reasoning as a case study, we begin with a quantitative analysis to track the dynamics of exploration and exploitation, discovering that a model's exploratory capabilities rapidly deteriorate over iterations, and the effectiveness of exploiting external rewards diminishes as well. Motivated by these findings, we introduce B-STaR, a Self-Taught Reasoning framework that autonomously adjusts configurations across iterations to Balance exploration and exploitation, thereby optimizing the self-improving effectiveness based on the current policy model and available rewards. Our experiments on mathematical reasoning, coding, and commonsense reasoning demonstrate that B-STaR not only enhances the model's exploratory capabilities throughout training but also achieves a more effective balance between exploration and exploitation, leading to superior performance.

Carbon emissions significantly contribute to climate change, and carbon credits have emerged as a key tool for mitigating environmental damage and helping organizations manage their carbon footprint. Despite their growing importance across sectors, fully leveraging carbon credits remains challenging. This study explores engineering practices and fintech solutions to enhance carbon emission management. We first review the negative impacts of carbon emission non-disclosure, revealing its adverse effects on financial stability and market value. Organizations are encouraged to actively manage emissions and disclose relevant data to mitigate risks. Next, we analyze factors influencing carbon prices and review advanced prediction algorithms that optimize carbon credit purchasing strategies, reducing costs and improving efficiency. Additionally, we examine corporate carbon emission prediction models, which offer accurate performance assessments and aid in planning future carbon credit needs. By integrating carbon price and emission predictions, we propose research directions, including corporate carbon management cost forecasting. This study provides a foundation for future quantitative research on the financial and market impacts of carbon management practices and is the first systematic review focusing on computing solutions and engineering practices for carbon credits.