sulfierry

docktgrid

Create customized voxel representations of protein-ligand complexes using GPU.

KinomeMETA

mlp

The Multilayer Perceptron Language Model

nano-llama31

nanoGPT style version of Llama 3.1

prm800k

800,000 step-level correctness labels on LLM solutions to MATH problems

DeepSpeed

DeepSpeed is a deep learning optimization library that makes distributed training and inference easy, efficient, and effective.

molformer

Repository for MolFormer

plinder

Protein Ligand INteraction Dataset and Evaluation Resource

pinder

PINDER: The Protein INteraction Dataset and Evaluation Resource

manim

Animation engine for explanatory math videos

EasyLM

Large language models (LLMs) made easy, EasyLM is a one stop solution for pre-training, finetuning, evaluating and serving LLMs in JAX/Flax.

protpardelle

Diffusion-based all-atom protein generative model.

LLMs-in-science

public_binding_free_energy_benchmark

The public versio

fairseq

Facebook AI Research Sequence-to-Sequence Toolkit written in Python.

vision

Datasets, Transforms and Models specific to Computer Vision

emmsb-recursos

Repositório para materiais e documentos relevantes usados na XI EMMSB.

disco-diffdock

Code for the paper DisCo-Diff: Enhancing Continuous Diffusion Models with Discrete Latents, ICML 2024

jax-diffusion-transformer

Implementation of Diffusion Transformer (DiT) in JAX

alphafold3-pytorch

Implementation of Alphafold 3 in Pytorch

nanodo

generative-optim

Multi- and many-objective optimization in generative chemistry model latent spaces.

OpenMMDL

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

mdde

MDverse data explorer

misato-dataset

llm-datasets

High-quality datasets, tools, and concepts for LLM fine-tuning.

tuning_playbook

A playbook for systematically maximizing the performance of deep learning models.

LLM_Fine_Tuning_Molecular_Properties

Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.

openff-forcefields

Force fields produced by the Open Force Field Initiative

scikit-mol

scikit-learn classes for molecular vectorization using RDKit