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
Python package for visualizing the loss landscape of parameterized quantum algorithms.

orqviz A Python package for easily visualizing the loss landscape of Variational Quantum Algorithms by Zapata Computing Inc. orqviz provides a collect

Zapata Computing, Inc. 75 Dec 30, 2022
SporeAgent: Reinforced Scene-level Plausibility for Object Pose Refinement

SporeAgent: Reinforced Scene-level Plausibility for Object Pose Refinement This repository implements the approach described in SporeAgent: Reinforced

Dominik Bauer 5 Jan 02, 2023
DALL-Eval: Probing the Reasoning Skills and Social Biases of Text-to-Image Generative Transformers

DALL-Eval: Probing the Reasoning Skills and Social Biases of Text-to-Image Generative Transformers Authors: Jaemin Cho, Abhay Zala, and Mohit Bansal (

Jaemin Cho 98 Dec 15, 2022
Improving Convolutional Networks via Attention Transfer (ICLR 2017)

Attention Transfer PyTorch code for "Paying More Attention to Attention: Improving the Performance of Convolutional Neural Networks via Attention Tran

Sergey Zagoruyko 1.4k Dec 23, 2022
:fire: 2D and 3D Face alignment library build using pytorch

Face Recognition Detect facial landmarks from Python using the world's most accurate face alignment network, capable of detecting points in both 2D an

Adrian Bulat 6k Dec 31, 2022
「PyTorch Implementation of AnimeGANv2」を用いて、生成した顔画像を元の画像に上書きするデモ

AnimeGANv2-Face-Overlay-Demo PyTorch Implementation of AnimeGANv2を用いて、生成した顔画像を元の画像に上書きするデモです。

KazuhitoTakahashi 21 Oct 18, 2022
A new data augmentation method for extreme lighting conditions.

Random Shadows and Highlights This repo has the source code for the paper: Random Shadows and Highlights: A new data augmentation method for extreme l

Osama Mazhar 35 Nov 26, 2022
Code for 2021 NeurIPS --- Towards Multi-Grained Explainability for Graph Neural Networks

ReFine: Multi-Grained Explainability for GNNs We are trying hard to update the code, but it may take a while to complete due to our tight schedule rec

Shirley (Ying-Xin) Wu 47 Dec 16, 2022
MultiLexNorm 2021 competition system from ÚFAL

ÚFAL at MultiLexNorm 2021: Improving Multilingual Lexical Normalization by Fine-tuning ByT5 David Samuel & Milan Straka Charles University Faculty of

ÚFAL 13 Jun 28, 2022
A simple log parser and summariser for IIS web server logs

IISLogFileParser A basic parser tool for IIS Logs which summarises findings from the log file. Inspired by the Gist https://gist.github.com/wh13371/e7

2 Mar 26, 2022
JupyterNotebook - C/C++, Javascript, HTML, LaTex, Shell scripts in Jupyter Notebook Also run them on remote computer

JupyterNotebook Read, write and execute C, C++, Javascript, Shell scripts, HTML, LaTex in jupyter notebook, And also execute them on remote computer R

1 Jan 09, 2022
Multi-Output Gaussian Process Toolkit

Multi-Output Gaussian Process Toolkit Paper - API Documentation - Tutorials & Examples The Multi-Output Gaussian Process Toolkit is a Python toolkit f

GAMES 113 Nov 25, 2022
Data pipelines for both TensorFlow and PyTorch!

rapidnlp-datasets Data pipelines for both TensorFlow and PyTorch ! If you want to load public datasets, try: tensorflow/datasets huggingface/datasets

1 Dec 08, 2021
Realtime_Multi-Person_Pose_Estimation

Introduction Multi Person PoseEstimation By PyTorch Results Require Pytorch Installation git submodule init && git submodule update Demo Download conv

tensorboy 1.3k Jan 05, 2023
Benchmarks for semi-supervised domain generalization.

Semi-Supervised Domain Generalization This code is the official implementation of the following paper: Semi-Supervised Domain Generalization with Stoc

Kaiyang 49 Dec 10, 2022
Bayesian Inference Tools in Python

BayesPy Bayesian Inference Tools in Python Our goal is, given the discrete outcomes of events, estimate the distribution of categories. Using gradient

Max Sklar 99 Dec 14, 2022
Efficient Training of Visual Transformers with Small Datasets

Official codes for "Efficient Training of Visual Transformers with Small Datasets", NerIPS 2021.

Yahui Liu 112 Dec 25, 2022
Permeability Prediction Via Multi Scale 3D CNN

Permeability-Prediction-Via-Multi-Scale-3D-CNN Data: The raw CT rock cores are obtained from the Imperial Colloge portal. The CT rock cores are sub-sa

Mohamed Elmorsy 2 Jul 06, 2022
Supervised 3D Pre-training on Large-scale 2D Natural Image Datasets for 3D Medical Image Analysis

Introduction This is an implementation of our paper Supervised 3D Pre-training on Large-scale 2D Natural Image Datasets for 3D Medical Image Analysis.

24 Dec 06, 2022
A complete speech segmentation system using Kaldi and x-vectors for voice activity detection (VAD) and speaker diarisation.

bbc-speech-segmenter: Voice Activity Detection & Speaker Diarization A complete speech segmentation system using Kaldi and x-vectors for voice activit

BBC 16 Oct 27, 2022