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rfdesign

Protein hallucination and inpainting with RoseTTAFold

rl-graphinvent

RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.

root_aligned_retrosynthesis

rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

rxn-ebm

Energy-based modeling of chemical reactions

saliency

Framework-agnostic implementation for state-of-the-art saliency methods (XRAI, BlurIG, SmoothGrad, and more).

score_sde

Official code for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)

scrop

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

sdegen

self-corrected-retrosynthetic-reaction-predictor

A Robust Self-Corrected Retrosynthetic Reaction Predictor using Neural Transformer Models

seqgan

Implementation of Sequence Generative Adversarial Nets with Policy Gradient

seqgan-pytorch

A implementation of SeqGAN in PyTorch, following the implementation in tensorflow.

smiles-x

Autonomous characterization of molecular compounds from small datasets without descriptors

smiles2actions

Action sequence prediction for arbitrary chemical equations

syba

Synthetic Bayesian Classification

synnet

tensor-field-networks

TensorFlow implementation of Tensor Field Networks. Developed and tested on Ubuntu 18.04 LTS

tensor-field-networks-1

TFN layers built using Tensorflow 2

tensorfieldnetworks

tf-diffwave

Tensorflow implementation of DiffWave: A Versatile Diffusion Model for Audio Synthesis

tmap

A very fast visualization library for large, high-dimensional data sets.

tome

A machine learning model for the prediction of optimal growth temperature of microorganisms and enzyme catalytic optima

tomer

A Python package to predict enzyme catalytic optimum temperature with machine learning

torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

transformer

A TensorFlow Implementation of the Transformer: Attention Is All You Need

transformers

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

transformertts

🤖💬 Transformer TTS: Implementation of a non-autoregressive Transformer based neural network for text to speech.

trdesign

trRosetta for protein design

tts

🐸💬 - a deep learning toolkit for Text-to-Speech, battle-tested in research and production

unirep

UniRep model, usage, and examples.