Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations of XAI methods

This is the repository for the work on Selecting Relevant Structural Features for Glassy Dynamics by Information Imbalance

湖南大学博士毕业论文Latex模版

Kinetic Monte Carlo code for running simulation of elastically interacting excitations.

code for project llm-personalize

Working on using graphs neural networks to predict displacement of nodes.

Crystallization propensity prediction by using dynamics-related features and AGT-GA

Gaussian Integral Inner Products

Less may be more: an informed reflection on molecular descriptors for drug design and discovery

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

This is a list of interesting papers and projects about TinyML.

Awesome things about LLM-powered agents. Papers / Repos / Blogs / ...

Studying configurational disordering properties through graph neural networks

Toolkit for the characterization of atomistic phase trajectories

Code for the Topological Data Analysis chapter of Data Science for Mathematicians

Draws a 2D simplicial complex from a list of simplices.

The implementation of the paper: Clifford Group Equivariant Simplicial Message Passing Networks @ ICLR2024

Fonts manager for matplotlib

[KDD 2022] Implementation of "Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective"

The code repository for the automated workflow to analyze Metallic Glasses

scripts and data for MD simulation of metallic glass tensile test

[ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products"

[CVPR 2024 Oral, Best Paper Runner-Up] Code for "pixelSplat: 3D Gaussian Splats from Image Pairs for Scalable Generalizable 3D Reconstruction" by David Charatan, Sizhe Lester Li, Andrea Tagliasacch…