yuyangw

ml-mcf

AugLiChem

OpenShape_code

official code of “OpenShape: Scaling Up 3D Shape Representation Towards Open-World Understanding”

Crystal-Twins

catgym

Surface segregation using Deep Reinforcement Learning

Denoise-Pretrain-ML-Potential

Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

iMolCLR

Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in PyG.

MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

yuyangw.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics

MOFormer

Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction

yuyangw/MolCLR

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

yuyangw/iMolCLR

Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in PyG.

yuyangw/Denoise-Pretrain-ML-Potential

Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyTorch.

yuyangw/yuyangw.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics