Diego Ugarte's repositories
computer_enhance
Source code for the https://computerenhance.com programming series
TPC-Barcelona-LLM-Tutorial
Large Language Models (LLMs) for Science and Engineering Applications -- Tutorial given at TPC conference in Barcelona 2024
cactus
LLM Agent that leverages cheminformatics tools to provide informed responses.
genesis
Source, test set, and document for Molecular Dynamics software, GENESIS.
genesis-2.1.0beta_cgdyn
GENESIS CGDYN from GENESIS2.1.0
Awesome-Graph-Research-ICML2024
All graph/GNN papers accepted at the International Conference on Machine Learning (ICML) 2024.
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
examples
A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.
dssp
Application to assign secondary structure to proteins
awesome-protein-representation-learning
Awesome Protein Representation Learning
Umol
Protein-ligand structure prediction
darknet
Convolutional Neural Networks
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.
DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
Awesome-Diffusion-Models
A collection of resources and papers on Diffusion Models
geometric-gnns
List of Geometric GNNs for 3D atomic systems
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.