BingqingCheng

ASAP

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

ML-in-chemistry-101

The course materials for "Machine Learning in Chemistry 101"

cace

MLP-highP-H

S0

Data repository for "Computing chemical potentials of solutions from structure factors"

TiO2-water

cacefit

machine-learning-for-physicists

Code for "Machine Learning for Physicists 2020" lecture series

cace-lr-fit

cace-rm

highP-ice

SI data for "Same and interconvertible high-pressure ice phases"

superionic-water

highp-ch

Data repository for the paper "Diamond formation from hydrocarbon mixtures in planets"

mu-adsorption

dftbplus

DFTB+ general package for performing fast atomistic simulations

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

linear-regression-benchmarks

Data sets used for linear regression benchmarks

llama-recipes

Scripts for fine-tuning Meta Llama3 with composable FSDP & PEFT methods to cover single/multi-node GPUs. Supports default & custom datasets for applications such as summarization and Q&A. Supporting a number of candid inference solutions such as HF TGI, VLLM for local or cloud deployment. Demo apps to showcase Meta Llama3 for WhatsApp & Messenger.

machine-learning-book

Code Repository for Machine Learning with PyTorch and Scikit-Learn

nn-water-phase-diagram

The supplementary information and data sets of the paper "Quantum-mechanical exploration of the phase diagram of water"

QuantumDeepField_molecule

Quantum deep field for molecule

solubility

tiny-diffusion

A minimal PyTorch implementation of probabilistic diffusion models for 2D datasets.

csd-python-api-scripts

Example scripts using the CSD Python API

dmol-book

Deep learning for molecules and materials book

GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

i-pi

i-PI: a universal force engine

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

notebooks

Notebooks using the Hugging Face libraries 🤗

surface_classify