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The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…

Materials Science · Physics 2024-11-06 Adam M. Krajewski

Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature…

Materials Science · Physics 2017-05-01 Ruijin Cang , Yaopengxiao Xu , Shaohua Chen , Yongming Liu , Yang Jiao , Max Yi Ren

Target-oriented discovery under limited evaluation budgets requires making reliable progress in high-dimensional, heterogeneous design spaces where each new measurement is costly, whether experimental or high-fidelity simulation. We present…

Machine Learning · Computer Science 2026-02-04 Yixuan Zhang , Zhiyuan Li , Weijia He , Mian Dai , Chen Shen , Teng Long , Hongbin Zhang

Artificial intelligence and machine learning frameworks have served as computationally efficient mapping between inputs and outputs for engineering problems. These mappings have enabled optimization and analysis routines that have warranted…

Machine Learning · Statistics 2024-07-17 Yigitcan Comlek , Sandipp Krishnan Ravi , Piyush Pandita , Sayan Ghosh , Liping Wang , Wei Chen

Today, there are a plethora of In-Memory Computing (IMC) devices- SRAMs, PCMs & FeFETs, that emulate convolutions on crossbar-arrays with high throughput. Each IMC device offers its own pros & cons during inference of Deep Neural Networks…

Emerging Technologies · Computer Science 2023-10-25 Abhiroop Bhattacharjee , Abhishek Moitra , Priyadarshini Panda

The information fusion field has recently been attracting a lot of interest within the scientific community, as it provides, through the combination of different sources of heterogeneous information, a fuller and/or more precise…

Information Theory · Computer Science 2025-10-28 Raúl Gutiérrez , Víctor Rampérez , Horacio Paggi , Juan A. Lara , Javier Soriano

The design of structural & functional materials for specialized applications is being fueled by rapid advancements in materials synthesis, characterization, manufacturing, with sophisticated computational materials modeling frameworks that…

This work presents a multi-layered methodology for efficiently accelerating multimodal foundation models (MFMs). It combines hardware and software co-design of transformer blocks with an optimization pipeline that reduces computational and…

Deep neural networks have become foundational to advancements in multiple domains, including recommendation systems, natural language processing, and so on. Despite their successes, these models often contain incompatible parameters that…

Machine Learning · Computer Science 2025-03-04 Zheqi Lv , Keming Ye , Zishu Wei , Qi Tian , Shengyu Zhang , Wenqiao Zhang , Wenjie Wang , Kun Kuang , Tat-Seng Chua , Fei Wu

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

Materials Science · Physics 2018-05-17 Cormac Toher , Corey Oses , Stefano Curtarolo

Leveraging information across diverse modalities is known to enhance performance on multimodal segmentation tasks. However, effectively fusing information from different modalities remains challenging due to the unique characteristics of…

Computer Vision and Pattern Recognition · Computer Science 2024-04-22 Md Kaykobad Reza , Ashley Prater-Bennette , M. Salman Asif

Materials informatics (MI), emerging from the integration of materials science and data science, is expected to significantly accelerate material development and discovery. The data used in MI are derived from both computational and…

Materials Science · Physics 2025-04-09 Yusuke Hashimoto , Xue Jia , Hao Li , Takaaki Tomai

We introduce InfiFusion, an efficient training pipeline designed to integrate multiple domain-specialized Large Language Models (LLMs) into a single pivot model, effectively harnessing the strengths of each source model. Traditional fusion…

Computation and Language · Computer Science 2025-02-18 Zhaoyi Yan , Yiming Zhang , Baoyi He , Yuhao Fu , Qi Zhou , Zhijie Sang , Chunlin Ji , Shengyu Zhang , Fei Wu , Hongxia Yang

In the paper, we present an integrated data-driven modeling framework based on process modeling, material homogenization, mechanistic machine learning, and concurrent multiscale simulation. We are interested in the injection-molded short…

Computational Engineering, Finance, and Science · Computer Science 2020-03-24 Zeliang Liu , Haoyan Wei , Tianyu Huang , C. T. Wu

Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for…

Materials Science · Physics 2022-06-20 Rohan Casukhela , Sriram Vijayan , Joerg R. Jinschek , Stephen R. Niezgoda

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to…

Materials Science · Physics 2026-03-02 Anton Bochkarev , Yury Lysogorskiy , Aparna Subramanyam , Ralf Drautz , Danny Perez

Scientific discovery evolves from the experimental, through the theoretical and computational, to the current data-intensive paradigm. Materials science is no exception, especially for computational materials science. In recent years, great…

Materials Science · Physics 2018-04-24 Tao Qiang , Honghong Gao

Information fusion is an advanced research area which can assist decision makers in enhancing their decisions. This paper aims at designing a new multi-layer framework that can support the process of performing decisions from the obtained…

Artificial Intelligence · Computer Science 2015-02-24 Tamer M. Abo Neama , Ismail A. Ismail , Tarek S. Sobh , M. Zaki
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