-
East China Normal University @ECNU
- ShangHai
- @Ninggu15Gu
Highlights
- Pro
Lists (12)
Sort Last updated
Starred repositories
Coarse-grained molecular dynamics for protein physics
AWK script to generate DFTB+ input files from genFormat inputs
A mod for TI-84 calculators to turn them into cheating devices.
Optimized implementation for color-icon-matrix barcodes
📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime
Data set of protein-ligand complexes with reliable experimental structures and affinities
Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"
A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
AIMNet2: Fast, accurate and transferable neural network interatomic potential
Build protein-protein complexes and compute binding descriptors
Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation
Source code for the paper "CAT: Interpretable Concept-based Taylor Additive Models".
DeePMD-kit plugin for various graph neural network models
Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
This repository is built to collect the background of the machine learning and AI techniques for density functional theory (DFT).
Atom2Vec: a simple way to describe atoms for machine learning
Efficient And Fully Differentiable Extended Tight-Binding
A Comprehensive Toolkit for High-Quality PDF Content Extraction