11 papers
A First-Principles Theory of Slow Thinking and Active Perception
Hongkang Yang, Zhi-Qin John Xu, Feiyu Xiong +1
As part of a series on first-principles modeling of cognitive functions, this paper attempts to provide a mathematical formulation of thinking and perception. It formally derives s…
TeachMaster: Generative Teaching via Code
Yuheng Wang, Runde Yang, Lin Wu +9
The scalability of high-quality online education is hindered by the high costs and slow cycles of manual content creation. Despite advancements in video generation, current approac…
Mixture of experts architectures for machine learning interatomic potentials
Yuzhi Liu, Duo Zhang, Anyang Peng +3
Machine Learning Interatomic Potentials (MLIPs) enable accurate large-scale atomistic simulations, yet improving their expressive capacity efficiently remains challenging. Here we…
Ab Initio bulk free energy surface of proper ferroelectrics
Pinchen Xie, Yixiao Chen, Xinyu Xu +3
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density…
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu +6
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretatio…
LAMBench: A Benchmark for Large Atomistic Models
Anyang Peng, Chun Cai, Mingyu Guo +9
Large Atomistic Models (LAMs) have undergone remarkable progress recently, emerging as universal or fundamental representations of the potential energy surface defined by the first…