De Novo Drug Design with RNNs and Transformers

Systemic Evolutionary Chemical Space Exploration for Drug Discovery

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

Python-based GUI to collect Feedback of Chemist in Molecules

Research repo for AI aided drug discovery, de novo drug development and related topics

Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6

Open source code for DyScore

Code for paper on automation of discovery and synthesis of targeted molecules: https://iopscience.iop.org/article/10.1088/2632-2153/abe808

HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer

A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.

Inverse Reinforcement Learning-based Structural Evolution of Small Molecules

TAGMol: Target-Aware Gradient-guided Molecule Generation

De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)

De novo drug discovery of protein-specific using Transformer Neural Network