Search Results for author: Yuchao Lin

Found 6 papers, 6 papers with code

Equivariance via Minimal Frame Averaging for More Symmetries and Efficiency

1 code implementation11 Jun 2024 Yuchao Lin, Jacob Helwig, Shurui Gui, Shuiwang Ji

We consider achieving equivariance in machine learning systems via frame averaging.

SineNet: Learning Temporal Dynamics in Time-Dependent Partial Differential Equations

1 code implementation28 Mar 2024 Xuan Zhang, Jacob Helwig, Yuchao Lin, Yaochen Xie, Cong Fu, Stephan Wojtowytsch, Shuiwang Ji

While the U-Net architecture with skip connections is commonly used by prior studies to enable multi-scale processing, our analysis shows that the need for features to evolve across layers results in temporally misaligned features in skip connections, which limits the model's performance.

Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction

1 code implementation12 Jun 2023 Yuchao Lin, Keqiang Yan, Youzhi Luo, Yi Liu, Xiaoning Qian, Shuiwang Ji

This is enabled by our approximations of infinite potential summations, where we extend the Ewald summation for several potential series approximations with provable error bounds.

Band Gap Formation Energy +2

Periodic Graph Transformers for Crystal Material Property Prediction

2 code implementations23 Sep 2022 Keqiang Yan, Yi Liu, Yuchao Lin, Shuiwang Ji

Our Matformer is designed to be invariant to periodicity and can capture repeating patterns explicitly.

Band Gap Formation Energy +2

ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs

1 code implementation17 Jun 2022 Limei Wang, Yi Liu, Yuchao Lin, Haoran Liu, Shuiwang Ji

To incorporate 3D information completely and efficiently, we propose a novel message passing scheme that operates within 1-hop neighborhood.

Drug Discovery Graph Neural Network

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