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cond-mat.mtrl-sci2025
CrystalFormer-CSP: Thinking Fast and Slow for Crystal Structure Prediction
Zhendong Cao, Shigang Ou, Lei Wang
Crystal structure prediction is a fundamental problem in materials science. We present CrystalFormer-CSP, an efficient framework that unifies data-driven heuristic and physics-driv…
quant-ph2025
A Global Spacetime Optimization Approach to the Real-Space Time-Dependent Schrödinger Equation
Enze Hou, Yuzhi Liu, Linxuan Zhang +3
The time-dependent Schrödinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum c…
cond-mat.mtrl-sci2025★ 2 cited
Reinforcement Fine-Tuning for Materials Design
Zhendong Cao, Lei Wang
Reinforcement fine-tuning played an instrumental role in enhancing the instruction-following and reasoning abilities of large language models. In this work, we employ reinforcement…