Molecular AutoEncoder in PyTorch

Related tags

Deep Learningpythondeep-learningpytorchcomputational-chemistryautoencoder
Overview

MolEncoder

Molecular AutoEncoder in PyTorch

Install

$ git clone https://github.com/cxhernandez/molencoder.git && cd molencoder
$ python setup.py install

Download Dataset

$ molencoder download --dataset chembl22

Train

$ molencoder train --dataset data/chembl22.h5

Add --cuda flag to enable CUDA. Add --cont to continue training a model from a checkpoint file.

Pre-Trained Model

A pre-trained reference model is available in the ref/ directory. Currently, it performs with ~98% accuracy on the validation set after 100 epochs of training. However, if you succeed at training a better model, feel free to submit a pull request!

TODO

  • Implement encoder
  • Implement decoder
  • Add download command
  • Add train command
  • Add encode command
  • Add decode command
  • Add pre-trained model

Shoutouts

Owner
Carlos Hernández
Research Scientist @facebookresearch
Carlos Hernández
GitHub Repository
The official PyTorch implementation for NCSNv2 (NeurIPS 2020)

Improved Techniques for Training Score-Based Generative Models This repo contains the official implementation for the paper Improved Techniques for Tr

174 Dec 26, 2022
Code to train models from "Paraphrastic Representations at Scale".

Paraphrastic Representations at Scale Code to train models from "Paraphrastic Representations at Scale". The code is written in Python 3.7 and require

John Wieting 71 Dec 19, 2022
Data-Driven Operational Space Control for Adaptive and Robust Robot Manipulation

OSCAR Project Page | Paper This repository contains the codebase used in OSCAR: Data-Driven Operational Space Control for Adaptive and Robust Robot Ma

NVIDIA Research Projects 74 Dec 22, 2022
Urban mobility simulations with Python3, RLlib (Deep Reinforcement Learning) and Mesa (Agent-based modeling)

Deep Reinforcement Learning for Smart Cities Documentation RLlib: https://docs.ray.io/en/master/rllib.html Mesa: https://mesa.readthedocs.io/en/stable

1 May 15, 2022
A Kernel fuzzer focusing on race bugs

Razzer: Finding kernel race bugs through fuzzing Environment setup $ source scripts/envsetup.sh scripts/envsetup.sh sets up necessary environment var

Systems and Software Security Lab at Seoul National University (SNU) 328 Dec 26, 2022
Reimplementation of Learning Mesh-based Simulation With Graph Networks

Pytorch Implementation of Learning Mesh-based Simulation With Graph Networks This is the unofficial implementation of the approach described in the pa

Jingwei Xu 33 Dec 14, 2022
LONG-TERM SERIES FORECASTING WITH QUERYSELECTOR – EFFICIENT MODEL OF SPARSEATTENTION

Query Selector Here you can find code and data loaders for the paper https://arxiv.org/pdf/2107.08687v1.pdf . Query Selector is a novel approach to sp

MORAI 62 Dec 17, 2022
Band-Adaptive Spectral-Spatial Feature Learning Neural Network for Hyperspectral Image Classification

Band-Adaptive Spectral-Spatial Feature Learning Neural Network for Hyperspectral Image Classification

258 Dec 29, 2022
Self-Supervised Learning

Self-Supervised Learning Features self_supervised offers features like modular framework support for multi-gpu training using PyTorch Lightning easy t

Robin 1 Dec 14, 2021
EMNLP 2021 Findings' paper, SCICAP: Generating Captions for Scientific Figures

SCICAP: Scientific Figures Dataset This is the Github repo of the EMNLP 2021 Findings' paper, SCICAP: Generating Captions for Scientific Figures (Hsu

Edward 26 Nov 21, 2022
Code base for reproducing results of I.Schubert, D.Driess, O.Oguz, and M.Toussaint: Learning to Execute: Efficient Learning of Universal Plan-Conditioned Policies in Robotics. NeurIPS (2021)

Learning to Execute (L2E) Official code base for completely reproducing all results reported in I.Schubert, D.Driess, O.Oguz, and M.Toussaint: Learnin

3 May 18, 2022
Developing your First ML Workflow of the AWS Machine Learning Engineer Nanodegree Program

Exercises and project documentation for the 3. Developing your First ML Workflow of the AWS Machine Learning Engineer Nanodegree Program

Simona Mircheva 1 Jan 13, 2022
A GPU-optional modular synthesizer in pytorch, 16200x faster than realtime, for audio ML researchers.

torchsynth The fastest synth in the universe. Introduction torchsynth is based upon traditional modular synthesis written in pytorch. It is GPU-option

torchsynth 229 Jan 02, 2023
10x faster matrix and vector operations

Bolt is an algorithm for compressing vectors of real-valued data and running mathematical operations directly on the compressed representations. If yo

2.3k Jan 09, 2023
Pytorch for Segmentation

Pytorch for Semantic Segmentation This repo has been deprecated currently and I will not maintain it. Meanwhile, I strongly recommend you can refer to

ycszen 411 Nov 22, 2022
Learning to Simulate Dynamic Environments with GameGAN (CVPR 2020)

Learning to Simulate Dynamic Environments with GameGAN PyTorch code for GameGAN Learning to Simulate Dynamic Environments with GameGAN Seung Wook Kim,

199 Dec 26, 2022
A Pythonic library for Nvidia Codec.

A Pythonic library for Nvidia Codec. The project is still in active development; expect breaking changes. Why another Python library for Nvidia Codec?

Zesen Qian 12 Dec 27, 2022
Official repository for "Restormer: Efficient Transformer for High-Resolution Image Restoration". SOTA for motion deblurring, image deraining, denoising (Gaussian/real data), and defocus deblurring.

Restormer: Efficient Transformer for High-Resolution Image Restoration Syed Waqas Zamir, Aditya Arora, Salman Khan, Munawar Hayat, Fahad Shahbaz Khan,

Syed Waqas Zamir 906 Dec 30, 2022
A simple pytorch pipeline for semantic segmentation.

SegmentationPipeline -- Pytorch A simple pytorch pipeline for semantic segmentation. Requirements : torch=1.9.0 tqdm albumentations=1.0.3 opencv-pyt

petite7 4 Feb 22, 2022
Tutorial on scikit-learn and IPython for parallel machine learning

Parallel Machine Learning with scikit-learn and IPython Video recording of this tutorial given at PyCon in 2013. The tutorial material has been rearra

Olivier Grisel 1.6k Dec 26, 2022