Diego Ugarte's repositories
Awesome-Diffusion-Models
A collection of resources and papers on Diffusion Models
Awesome-Graph-Research-ICML2024
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
awesome-protein-representation-learning
Awesome Protein Representation Learning
cactus
LLM Agent that leverages cheminformatics tools to provide informed responses.
computer_enhance
Source code for the https://computerenhance.com programming series
darknet
Convolutional Neural Networks
DeepLearningExamples
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
dftbplus
DFTB+ general package for performing fast atomistic simulations
DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
dssp
Application to assign secondary structure to proteins
examples
A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.
genesis
Source, test set, and document for Molecular Dynamics software, GENESIS.
genesis-2.1.0beta_cgdyn
GENESIS CGDYN from GENESIS2.1.0
geometric-gnns
List of Geometric GNNs for 3D atomic systems
HIP-Examples
Examples for HIP
kickstart.nvim
A launch point for your personal nvim configuration
openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
TPC-Barcelona-LLM-Tutorial
Large Language Models (LLMs) for Science and Engineering Applications -- Tutorial given at TPC conference in Barcelona 2024
two-for-one-diffusion
This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and force fields for coarse-grained molecular dynamics.
Umol
Protein-ligand structure prediction