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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
Kinetic Monte Carlo code for running simulation of elastically interacting excitations.
Working on using graphs neural networks to predict displacement of nodes.
Crystallization propensity prediction by using dynamics-related features and AGT-GA
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
[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…