4 papers
EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers
Yi-Lun Liao, Alexander J. Hoffman, Sabrina C. Shen +3
As -equivariant graph neural networks mature as a core tool for 3D atomistic modeling, improving their efficiency, expressivity, and physical consistency has become a centra…
DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
Elton Pan, Soonhyoung Kwon, Sulin Liu +9
The synthesis of crystalline materials, such as zeolites, remains a significant challenge due to a high-dimensional synthesis space, intricate structure-synthesis relationships and…
High-Throughput Transition-State Searches in Zeolite Nanopores
Pau Ferri-Vicedo, Alexander J. Hoffman, Avni Singhal +1
Zeolites are important for industrial catalytic processes involving organic molecules. Understanding molecular reaction mechanisms within the confined nanoporous environment can gu…
Accelerating and enhancing thermodynamic simulations of electrochemical interfaces
Xiaochen Du, Mengren Liu, Jiayu Peng +6
Electrochemical interfaces are crucial in catalysis, energy storage, and corrosion, where their stability and reactivity depend on complex interactions between the electrode, adsor…