292 citations · 311 across the 5 of their papers we have counts for
5 papers
Scalable Autoregressive 3D Molecule Generation
Austin H. Cheng, Chong Sun, Alán Aspuru-Guzik
Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule gene…
When to Reject a Ground State Preparation Algorithm
Katerina Gratsea, Chong Sun, Peter D. Johnson
In recent years substantial research effort has been devoted to quantum algorithms for ground state energy estimation (GSEE) in chemistry and materials. Given the many heuristic an…
Waveflow: boundary-conditioned normalizing flows applied to fermionic wavefunctions
Luca Thiede, Chong Sun, Alán Aspuru-Guzik
An efficient and expressive wavefunction ansatz is key to scalable solutions for complex many-body electronic structures. While Slater determinants are predominantly used for const…
Variational quantum iterative power algorithms for global optimization
Thi Ha Kyaw, Micheline B. Soley, Brandon Allen +4
We introduce a family of variational quantum algorithms called quantum iterative power algorithms (QIPA) that outperform existing hybrid near-term quantum algorithms of the same ki…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…