3 papers
cs.DC2026
A Fully GPU-Accelerated Framework for High-Performance Configuration Interaction Selection with Neural Network Quantum States
Daran Sun, Bowen Kan, Haoquan Long +13
AI-driven methods have demonstrated considerable success in tackling the central challenge of accurately solving the Schrödinger equation for complex many-body systems. Among neur…
cs.CL2026
How Creative Are Large Language Models in Generating Molecules?
Wen Tao, Yiwei Wang, Peng Zhou +6
Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, wher…
cs.CL2024
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model
Peng Zhou, Jianmin Wang, Chunyan Li +11
While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and pr…