13 citations · 29 across the 10 of their papers we have counts for
5 papers · 1 filter
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu +25
There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by s…
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
Chenru Duan, Aditya Nandy, Shyam Chand Pal +17
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laboriou…
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks
Chenru Duan, Aditya Nandy, Sizhan Liu +5
Metal-organic frameworks (MOFs) marry inorganic nodes, organic edges, and topological nets into programmable porous crystals, yet their astronomical design space defies brute-force…
MatLLMSearch: Crystal Structure Discovery with Evolution-Guided Large Language Models
Jingru Gan, Peichen Zhong, Yuanqi Du +7
Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Langua…
AlphaNet: Scaling Up Local-frame-based Atomistic Interatomic Potential
Bangchen Yin, Jiaao Wang, Weitao Du +9
Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design. To bridge this gap, we…