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pka_activelearning

Repository for the negative results of small molecule pKa active learning

plotly.py

The interactive graphing library for Python (includes Plotly Express) :sparkles:

pml_qc

poke-env

A python interface for training Reinforcement Learning bots to battle on pokemon showdown

pokemonredexperiments

Playing Pokemon Red with Reinforcement Learning

portfolio_unit6

production_todo

All the miscellaneous bullshit to get a TODO app going in dev and production environments.

projecteuler

Project Euler Solutions

public-docs

The latest documentation for the Materials Project.

rascore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

rat_data_analysis

Helping a NYU student with programming for data analysis. Place to store assets

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

rdkit

The official sources for the RDKit library

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

reinvent-1

reinvent-chemistry

reinvent-models

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

reinvent-scaffold-decorator

A SMILES-based encoder-decoder architecture for molecular scaffold decoration

reinvent-scoring

reinventcommunity

release

Deep Reinforcement Learning for de-novo Drug Design

riddler

Riddler Solutions

rockpaperscissors

rosettafold

This package contains deep learning models and related scripts for RoseTTAFold

rxnscribe

A Sequence Generation Model for Reaction Diagram Parsing

same

Code for the paper: "A Meta-Learning Approach for Graph Representation Learning in Multi-Task Settings", D. Buffelli & F. Vandin, presented at the NeurIPS Workshop on Meta-Learning (MetaLearn) 2020.

scscore

scunt

Scavenger Hunt Game Runner

secret-santa-texts

Send People Texts Whom Their Secret Santa Targets