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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction
【Nature Computation 7C36 al Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction
This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'
A curated list of awesome Matlab frameworks, libraries and software.
21 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/
Minimal examples of data structures and algorithms in Python
Public development project of the LAMMPS MD software package
A deep learning package for many-body potential energy representation and molecular dynamics
《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被70多个国家的500多所大学用于教学。
An R package that facilitates multi-model ensembles for lake thermodynamics. Also includes tools for calibration, sensitivity analysis and data visualization.