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Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
A simple Python Pydantic model for Honkai: Star Rail parsed data from the Mihomo API.
Geometry optimization code that includes the TRIC coordinate system
Another Mihomo GUI.
Implementation of the Euclidean fast attention (EFA) algorithm
Data and implementation of ChIRo and SchNet for "Accelerating Organic Electronic Materials Design with Low-Cost Molecular Reorganization Energy Predictions"
Experimental Android client for sing-box
Data and implementation of REINVENT with QC jobs
国家自然科学基金申请书正文（面上项目）LaTeX 模板（非官方）
A modular framework for neural networks with Euclidean symmetry
The AI developer platform. Use Weights & Biases to train and fine-tune models, and manage models from experimentation to production.
Message Passing Neural Networks for Molecule Property Prediction
Source code accompanying the 'Modelling local and general quantum mechanical properties with attention-based pooling' paper
Molecular graph deep sets learning for mixture property modeling.
Deep learning for molecules and materials book
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation