1 citations · 1 across the 2 of their papers we have counts for
4 papers
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
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…