80 citations · 104 across the 13 of their papers we have counts for
5 papers · 1 filter
El Agente Cuantico: Automating quantum simulations
Ignacio Gustin, Luis Mantilla Calderón, Juan B. Pérez-Sánchez +8
Quantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and comp…
EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture
Seunghee Han, Yeonghun Kang, Taeun Bae +5
Designing materials with targeted properties remains challenging due to the vastness of chemical space and the scarcity of property-labeled data. While recent advances in generativ…
Schema for In-Context Learning
Pan Chen, Shaohong Chen, Mark Wang +4
In-Context Learning (ICL) enables transformer-based language models to adapt to new tasks by conditioning on demonstration examples. However, traditional example-driven in-context…
HIP: Hessian Interatomic Potentials without derivatives
Andreas Burger, Luca Thiede, Nikolaj Rønne +5
Molecular Hessians, the second derivatives of the potential energy, are fundamental to many workflows in computational chemistry. Usually, accurate Hessians are computationally exp…
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…