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20222026
most citedOne Transformer Can Understand Both 2D & 3D Molecular Data

5 citations · 6 across the 5 of their papers we have counts for

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cs.LG2026

Designing Reinforcement Learning for Diffusion Models: A Unified Path-Space View

Yixian Xu, Yuanrui Zhang, Shengjie Luo +2

Reinforcement learning (RL) post-training provides a direct way to align diffusion models with human preferences and task-specific rewards. However, current RL algorithms for diffu…

cs.LG2025

Diagnosing and Improving Diffusion Models by Estimating the Optimal Loss Value

Yixian Xu, Shengjie Luo, Liwei Wang +2

Diffusion models have achieved remarkable success in generative modeling. Despite more stable training, the loss of diffusion models is not indicative of absolute data-fitting qual…

cs.LG2024★ 1 cited

Bridging Geometric States via Geometric Diffusion Bridge

Shengjie Luo, Yixian Xu, Di He +3

The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional ex…

cs.LG2024

GeoMFormer: A General Architecture for Geometric Molecular Representation Learning

Tianlang Chen, Shengjie Luo, Di He +3

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is govern…

cs.LG2022★ 5 cited

One Transformer Can Understand Both 2D & 3D Molecular Data

Shengjie Luo, Tianlang Chen, Yixian Xu +4

Unlike vision and language data which usually has a unique format, molecules can naturally be characterized using different chemical formulations. One can view a molecule as a 2D g…