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Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown…

Prediction of material property is a key problem because of its significance to material design and screening. We present a brand-new and general machine learning method for material property prediction. As a representative example, polymer…

Machine Learning · Computer Science 2022-03-01 Zhilong Liang , Zhiwei Li , Shuo Zhou , Yiwen Sun , Changshui Zhang , Jinying Yuan

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been…

Machine Learning · Computer Science 2023-08-21 Limin Wang , Masatoshi Hanai , Toyotaro Suzumura , Shun Takashige , Kenjiro Taura

Vision-Language Models (VLMs) have shown strong performance in tasks like visual question answering and multimodal text generation, but their effectiveness in scientific domains such as materials science remains limited. While some machine…

Machine Learning · Computer Science 2025-11-11 An Vuong , Minh-Hao Van , Prateek Verma , Chen Zhao , Xintao Wu

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Materials Science · Physics 2025-10-16 Feng Chen , Shu Li , Xin Chen , Dennis Wong , Biplab Sanyal , Duo Wang

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

We introduce MoMa, a novel modality-aware mixture-of-experts (MoE) architecture designed for pre-training mixed-modal, early-fusion language models. MoMa processes images and text in arbitrary sequences by dividing expert modules into…

Artificial Intelligence · Computer Science 2024-08-13 Xi Victoria Lin , Akshat Shrivastava , Liang Luo , Srinivasan Iyer , Mike Lewis , Gargi Ghosh , Luke Zettlemoyer , Armen Aghajanyan

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…

Materials Science · Physics 2025-10-31 Hongtao Guo Shuai Li Shu Li

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

Soft Condensed Matter · Physics 2023-11-28 Shun Muroga , Yasuaki Miki , Kenji Hata

Transfer learning has recently become the dominant paradigm of machine learning. Pre-trained models fine-tuned for downstream tasks achieve better performance with fewer labelled examples. Nonetheless, it remains unclear how to develop…

Machine Learning · Computer Science 2024-01-30 Jonas Pfeiffer , Sebastian Ruder , Ivan Vulić , Edoardo Maria Ponti

Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…

Machine Learning · Computer Science 2022-10-26 Zhonglin Cao , Rishikesh Magar , Yuyang Wang , Amir Barati Farimani

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Materials Science · Physics 2022-07-29 Rees Chang , Yu-Xiong Wang , Elif Ertekin

Deep motion forecasting models have achieved great success when trained on a massive amount of data. Yet, they often perform poorly when training data is limited. To address this challenge, we propose a transfer learning approach for…

Computer Vision and Pattern Recognition · Computer Science 2022-11-08 Parth Kothari , Danya Li , Yuejiang Liu , Alexandre Alahi

Multimodal learning typically relies on the assumption that all modalities are fully available during both the training and inference phases. However, in real-world scenarios, consistently acquiring complete multimodal data presents…

Computer Vision and Pattern Recognition · Computer Science 2024-07-18 Donggeun Kim , Taesup Kim

Pre-trained vision language models have shown remarkable performance on visual recognition tasks, but they typically assume the availability of complete multimodal inputs during both training and inference. In real-world scenarios, however,…

Computer Vision and Pattern Recognition · Computer Science 2025-11-11 Shu Zhao , Nilesh Ahuja , Tan Yu , Tianyi Shen , Vijaykrishnan Narayanan

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Materials Science · Physics 2016-08-29 Logan Ward , Ankit Agrawal , Alok Choudhary , Christopher Wolverton

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

Computational Physics · Physics 2019-03-12 Bhavya Kailkhura , Brian Gallagher , Sookyung Kim , Anna Hiszpanski , T. Yong-Jin Han

Understanding material failure is critical for designing stronger and lighter structures by identifying weaknesses that could be mitigated. Existing full-physics numerical simulation techniques involve trade-offs between speed, accuracy,…

Video understanding is a complex challenge that requires effective modeling of spatial-temporal dynamics. With the success of image foundation models (IFMs) in image understanding, recent approaches have explored parameter-efficient…

Computer Vision and Pattern Recognition · Computer Science 2025-07-01 Yuhuan Yang , Chaofan Ma , Zhenjie Mao , Jiangchao Yao , Ya Zhang , Yanfeng Wang

Representation learning has been widely studied in the context of meta-learning, enabling rapid learning of new tasks through shared representations. Recent works such as MAML have explored using fine-tuning-based metrics, which measure the…

Machine Learning · Computer Science 2021-05-06 Kurtland Chua , Qi Lei , Jason D. Lee
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