5 papers
HPS: Hard Preference Sampling for Human Preference Alignment
Xiandong Zou, Wanyu Lin, Yuchen Li +1
Aligning Large Language Model (LLM) responses with human preferences is vital for building safe and controllable AI systems. While preference optimization methods based on Plackett…
Scalable Dielectric Tensor Predictions for Inorganic Materials using Equivariant Graph Neural Networks
Haowei Hua, Chen Liang, Ding Pan +4
Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such…
Improved parameter initialization for the (local) unitary cluster Jastrow ansatz
Wan-Hsuan Lin, Fangchun Liang, Mario Motta +3
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination o…
Revisiting the Canonicalization for Fast and Accurate Crystal Tensor Property Prediction
Haowei Hua, Jingwen Yang, Wanyu Lin +1
Predicting the tensor properties of crystalline materials is a fundamental task in materials science. Unlike scalar property prediction, which requires invariance, tensor property…
Local-Global Associative Frames for Symmetry-Preserving Crystal Structure Modeling
Haowei Hua, Wanyu Lin
Crystal structures are defined by the periodic arrangement of atoms in 3D space, inherently making them equivariant to SO(3) group. A fundamental requirement for crystal property p…