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retro_star

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search

retrosim

retrosim_enz

Enzymatic retrosynthesis by similarity

retrosynthesis

Whole retrosynthesis pipeline using RetroRules, RetroPath2.0 and RP2paths

retrosynthesis-reaction-pathway

A web application to display the retrosynthetic reaction pathway using FLASK

retrosynthesis_bot

Twitter retrosynthesis bot

retrosynthesis_nn

retrosynthesis_planner

Retrosynthesis planner

retrotemp

Retrosynthesis by template prediction (a la Segler and Waller)

retrotrae

Retrosynthetic prediction with Atom Environments

retroviz

Visual Analysis of performance of state-of-the-art models for retrosynthesis

retroxpert

rfdesign

Protein hallucination and inpainting with RoseTTAFold

rfdiffusion

Code for running RFdiffusion

rgn2

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

rxnscribe

A Sequence Generation Model for Reaction Diagram Parsing

saliency

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

score-wasserstein

Code for "Score-based Generative Modeling Secretly Minimizes the Wasserstein Distance", NeurIPS 2022.

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

se3_diffusion

Implementation for SE(3) diffusion model with application to protein backbone generation

segment-anything

The repository provides code for running inference with the SegmentAnything Model (SAM), links for downloading the trained model checkpoints, and example notebooks that show how to use the model.

self-corrected-retrosynthetic-reaction-predictor

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

seqdesign

Protein design and variant prediction using autoregressive generative models

seqgan

Implementation of Sequence Generative Adversarial Nets with Policy Gradient