Pinned Repositories
30dayMakeCppServer
30天自制C++服务器，包含教程和源代码
ActiveLearningFramework
Bachelor Thesis of Meret Unbehaun, Topic: Active Learning strategies for Machine Learned potentials
Algorithms
面试刷题：LeetCode, 剑指offer等-用Python语言实现
competition_baselines
开源的各大比赛baseline
EGNN-Pro
less messy EGNN experiments
hitergelei.github.io
这是我的个人博客
interview_python
关于Python的面试题
Kaggle
参加的数据挖掘竞赛代码
ligand_energy_prediction
Self-Learning
小白的数据结构，机器学习笔记，相关书籍知识点
hitergelei's Repositories
hitergelei/EGNN-Pro
less messy EGNN experiments
hitergelei/AI_Science_Engineering
This repository is the official project page of the course AI in the Sciences and Engineering, ETH Zurich.
hitergelei/aimnet2
AIMNet2: Fast, accurate and transferable neural network interatomic potential
hitergelei/AIMNet2_Calculator
hitergelei/aimnet2calc
hitergelei/AtomNN
hitergelei/AutoForce
Sparse Gaussian Process Potentials
hitergelei/data-resources-for-materials-science
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
hitergelei/deepmd-jax
A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
hitergelei/eIP
hitergelei/GPTFF
GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
hitergelei/GPUMD
Graphics Processing Units Molecular Dynamics
hitergelei/LEAF
Local Environment-based Atomic Features
hitergelei/matlantis-contrib
hitergelei/mdapy
A simple and fast python library to handle the data generated from molecular dynamics simulations
hitergelei/Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
hitergelei/NeuralNetworksCudaTutorial
Implement Neural Networks in Cuda from Scratch
hitergelei/orb-models
ORB forcefield models from Orbital Materials
hitergelei/PaCMAP
PaCMAP: Large-scale Dimension Reduction Technique Preserving Both Global and Local Structure
hitergelei/painn-sli
This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interfaces"
hitergelei/PNNL_ML_2024
hitergelei/PWact
PWMLFF active learning platform
hitergelei/PWMLFF
hitergelei/pykan
Kolmogorov Arnold Networks
hitergelei/quests
Quick Uncertainty and Entropy via STructural Similarity
hitergelei/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
hitergelei/SevenNet
SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
hitergelei/torch_emt
PyTorch implementation of EMT potential
hitergelei/Tutorials
Collection of Tutorials on Machine Learning Interatomic Potentials
hitergelei/udlbook
Understanding Deep Learning - Simon J.D. Prince