Derivative-free tree optimization for complex systems

1 code implementation • 5 Apr 2024 • Ye Wei, Bo Peng, Ruiwen Xie, Yangtao Chen, Yu Qin, Peng Wen, Stefan Bauer, Po-Yen Tung

Our method demonstrates wide applicability to a wide range of real-world complex systems spanning materials, physics, and biology, considerably outperforming state-of-the-art algorithms.

Traffic4cast at NeurIPS 2022 -- Predict Dynamics along Graph Edges from Sparse Node Data: Whole City Traffic and ETA from Stationary Vehicle Detectors

1 code implementation • 14 Mar 2023 • Moritz Neun, Christian Eichenberger, Henry Martin, Markus Spanring, Rahul Siripurapu, Daniel Springer, Leyan Deng, Chenwang Wu, Defu Lian, Min Zhou, Martin Lumiste, Andrei Ilie, Xinhua Wu, Cheng Lyu, Qing-Long Lu, Vishal Mahajan, Yichao Lu, Jiezhang Li, Junjun Li, Yue-Jiao Gong, Florian Grötschla, Joël Mathys, Ye Wei, He Haitao, Hui Fang, Kevin Malm, Fei Tang, Michael Kopp, David Kreil, Sepp Hochreiter

We only provide vehicle count data from spatially sparse stationary vehicle detectors in these three cities as model input for this task.

From Static to Dynamic Structures: Improving Binding Affinity Prediction with a Graph-Based Deep Learning Model

1 code implementation • 19 Aug 2022 • Yaosen Min, Ye Wei, Peizhuo Wang, Xiaoting Wang, Han Li, Nian Wu, Stefan Bauer, Shuxin Zheng, Yu Shi, Yingheng Wang, Ji Wu, Dan Zhao, Jianyang Zeng

Accurate prediction of the protein-ligand binding affinities is an essential challenge in the structure-based drug design.

Drug Discovery

Machine-learning-enhanced time-of-flight mass spectrometry analysis

no code implementations • 2 Oct 2020 • Ye Wei, Rama Srinivas Varanasi, Torsten Schwarz, Leonie Gomell, Huan Zhao, David J. Larson, Binhan Sun, Geng Liu, Hao Chen, Dierk Raabe, Baptiste Gault

Mass spectrometry is a widespread approach to work out what are the constituents of a material.

BIG-bench Machine Learning