4 papers
Electronic Structure Guided Inverse Design Using Generative Models
Shuyi Jia, Panchapakesan Ganesh, Victor Fung
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or gener…
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery
Shuyi Jia, Shitij Govil, Manav Ramprasad +1
In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materi…
Representation-space diffusion models for generating periodic materials
Anshuman Sinha, Shuyi Jia, Victor Fung
Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectiv…
LLMatDesign: Autonomous Materials Discovery with Large Language Models
Shuyi Jia, Chao Zhang, Victor Fung
Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent a…