Computational design and manufacturing of sustainable materials through first-principles and materiomics

SC Shen, E Khare, NA Lee, MK Saad… - Chemical …, 2023 - ACS Publications
Engineered materials are ubiquitous throughout society and are critical to the development
of modern technology, yet many current material systems are inexorably tied to widespread …

Multiscale modeling at the interface of molecular mechanics and natural language through attention neural networks

MJ Buehler - Accounts of Chemical Research, 2022 - ACS Publications
Conspectus Humans are continually bombarded with massive amounts of data. To deal with
this influx of information, we use the concept of attention in order to perceive the most …

Modeling and design of heterogeneous hierarchical bioinspired spider web structures using deep learning and additive manufacturing

W Lu, NA Lee, MJ Buehler - Proceedings of the National …, 2023 - National Acad Sciences
Spider webs are incredible biological structures, comprising thin but strong silk filament and
arranged into complex hierarchical architectures with striking mechanical properties (eg …

[HTML][HTML] Generative design, manufacturing, and molecular modeling of 3D architected materials based on natural language input

YC Hsu, Z Yang, MJ Buehler - APL Materials, 2022 - pubs.aip.org
We describe a method to generate 3D architected materials based on mathematically
parameterized human readable word input, offering a direct materialization of language. Our …

Generative retrieval-augmented ontologic graph and multiagent strategies for interpretive large language model-based materials design

MJ Buehler - ACS Engineering Au, 2024 - ACS Publications
Transformer neural networks show promising capabilities, in particular for uses in materials
analysis, design, and manufacturing, including their capacity to work effectively with human …

Generative multiscale analysis of de novo proteome-inspired molecular structures and nanomechanical optimization using a VoxelPerceiver transformer model

Z Yang, YC Hsu, MJ Buehler - Journal of the Mechanics and Physics of …, 2023 - Elsevier
We report a method to generate de novo protein designs through a generative adversarial
neural network, MolShapeGAN, that can rapidly produce a large variety of nanoarchitected …

End-to-end protein normal mode frequency predictions using language and graph models and application to sonification

Y Hu, MJ Buehler - ACS nano, 2022 - ACS Publications
The prediction of mechanical and dynamical properties of proteins is an important frontier,
especially given the greater availability of proteins structures. Here we report a series of …

Generating 3D architectured nature-inspired materials and granular media using diffusion models based on language cues

MJ Buehler - Oxford Open Materials Science, 2022 - academic.oup.com
A variety of image generation methods have emerged in recent years, notably DALL-E 2,
Imagen and Stable Diffusion. While they have been shown to be capable of producing …

Recent Advances in the Integration of Protein Mechanics and Machine Learning

YL Chen, SW Chang - Extreme Mechanics Letters, 2024 - Elsevier
Mechanics underlies protein properties and behavior. From a theoretical standpoint, it is
possible to derive these based on physical rules. This is appealing because they provide …

Learning from nature by leveraging integrative biomateriomics modeling toward adaptive and functional materials

SE Arevalo, MJ Buehler - MRS Bulletin, 2023 - Springer
Biological systems generate a wealth of materials, and their design principles inspire and
inform scientists from a broad range of fields. Nature often adapts hierarchical multilevel …