3 papers
physics.chem-ph2026
Quantum statistics from classical simulations via generative Gibbs sampling
Weizhou Wang, Xuanxi Zhang, Jonathan Weare +1
Accurate simulation of nuclear quantum effects is essential for molecular modeling but expensive using path integral molecular dynamics (PIMD). We present GG-PI, a ring-polymer-bas…
cs.AI2025
Constraints-Guided Diffusion Reasoner for Neuro-Symbolic Learning
Xuan Zhang, Zhijian Zhou, Weidi Xu +3
Enabling neural networks to learn complex logical constraints and fulfill symbolic reasoning is a critical challenge. Bridging this gap often requires guiding the neural network's…
cs.LG2025
Guiding Diffusion Models with Reinforcement Learning for Stable Molecule Generation
Zhijian Zhou, Junyi An, Zongkai Liu +5
Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks…