Danielathk's repositories
100-Days-Of-ML-Code
100 Days of ML Coding
AI2BMD
AI-powered ab initio biomolecular dynamics simulation
awesome-normalizing-flows
Awesome resources on normalizing flows.
cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
ComputationalPhysics2
Advanced course in Computational Physics, see texbook at http://compphysics.github.io/ComputationalPhysics2/doc/LectureNotes/_build/html/ with an emphasis on computational quantum mechanics, machine learning and quantum computing.
d4ft
A JAX library for Density Functional Theory.
deepqmc
Deep learning quantum Monte Carlo for electrons in real space
DeepSolid
A library combining solid quantum Monte Carlo and neural network.
DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
dftatom
Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
dlwpt-code
Code for the book Deep Learning with PyTorch by Eli Stevens, Luca Antiga, and Thomas Viehmann.
ferminet
An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
GNNPapers
Must-read papers on graph neural networks (GNN)
hello-algo
《Hello 算法》：动画图解、一键运行的数据结构与算法教程，支持 Java, C++, Python, Go, JS, TS, C#, Swift, Rust, Dart, Zig 等语言。
i-pi
i-PI for equilibrium-nonequilibrium dynamics
Laplace
Laplace approximations for Deep Learning.
LapNet
Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo
LeetCode-Book
《剑指 Offer》 Python, Java, C++ 解题代码，LeetBook《图解算法数据结构》配套代码仓
Matformer
Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)
ML_abx3_dataset
An inorganic ABX3 perovskite dataset for target property prediction and classification using machine learning.
MLFF
A collection of files related to machine learning force fields
numpy-ml
Machine learning, in numpy
PhiFlow
A differentiable PDE solving framework for machine learning
pyqmc
Python library for real space quantum Monte Carlo
pytorch-deep-learning
Materials for the Learn PyTorch for Deep Learning: Zero to Mastery course.
rdkit
The official sources for the RDKit library
shrinkbench
PyTorch library to facilitate development and standardized evaluation of neural network pruning methods.
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
uvadlc_notebooks
Repository of Jupyter notebook tutorials for teaching the Deep Learning Course at the University of Amsterdam (MSc AI), Fall 2023