Nickspizza001

SMILES-RL-Transformer

Experimentation with transformer-based actor models and transfer learning

genSmiles

Generate SMILES using RNN and VAE models. Additionally, two reinforcement learning methods are implemented.

nlp-zero-to-hero

NLP Zero to Hero in just 10 Kernels

DrugHIVE

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

rl_experiments

DiverseDRL

ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

RIOP

De_novo_design_SARSCOV2

Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neural Network-based Transfer Learning

SMILES_generator

Generative RNN for molecule de novo design

smiles-rnn

Baseline for Safe-setup project. Originally forked from https://github.com/MorganCThomas/SMILES-RNN/tree/main and adapted.

mtl_summer_school_2024

rl_graph_generation

Covid-19-drug-discovery-using-RNN-LSTMS-stack-augmented-RNN-and-RL-powered-by-Microsoft-Azure

RNN-RL

RNN, LSTM, Reinforcement Learning 연습

simple_RL-LSTM

A simple demonstration of how to train an LSTM model with Reinforcement Learning using PyTorch

COVID-19-Drug-Descovery

De novo drug descovery for the novel coronavirus (COVID-19) through sequence generation using LSTM based RNNs and RL

Attention-is-All-you-Need-PyTorch

Repo has PyTorch implementation "Attention is All you Need - Transformers" paper for Machine Translation from French queries to English.

chemical_representation_learning_for_toxicity_prediction

Chemical representation learning paper in Digital Discovery

De-Novo-Drug-Design-Using-LSTM-and-Autoencoder

De Novo Drug Design Using LSTM and Autoencoder

makemore-attention

Visualizing and Manipulating Attention in an AR char-level LM. The model is influenced by Andrej Karpathy's makemore.

attention-lstm-char-manipulation

B3DB

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

COVID-19-Drug-Discovery

COVID-19 Drug Design using Generative RNN-LSTM

Smiles-LSTM

SMILES-based CharLSTM with finetuning and goal-directed generation via policy gradient

Generate-novel-molecules-with-LSTM

Novel molecules generation with LSTM

drug-design-using-ML

Using SMILES strings, ZINC database and LSTM to create a new drugs using existing drugs

Molecule_Generator

LSTM to generate new SMILES (String format of Chemical Compounds)

rnn_SMILES

lstm for SMILES notation

SMILES-LSTM

SMILES LSTM