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
Convnext-tf - Unofficial tensorflow keras implementation of ConvNeXt

ConvNeXt Tensorflow This is unofficial tensorflow keras implementation of ConvNe

29 Oct 06, 2022
A pre-trained model with multi-exit transformer architecture.

ElasticBERT This repository contains finetuning code and checkpoints for ElasticBERT. Towards Efficient NLP: A Standard Evaluation and A Strong Baseli

fastNLP 48 Dec 14, 2022
Implementation of "RaScaNet: Learning Tiny Models by Raster-Scanning Image" from CVPR 2021.

RaScaNet: Learning Tiny Models by Raster-Scanning Images Deploying deep convolutional neural networks on ultra-low power systems is challenging, becau

SAIT (Samsung Advanced Institute of Technology) 5 Dec 26, 2022
The first public PyTorch implementation of Attentive Recurrent Comparators

arc-pytorch PyTorch implementation of Attentive Recurrent Comparators by Shyam et al. A blog explaining Attentive Recurrent Comparators Visualizing At

Sanyam Agarwal 150 Oct 14, 2022
Code for "Long-tailed Distribution Adaptation"

Long-tailed Distribution Adaptation (Accepted in ACM MM2021) This project is built upon BBN. Installation pip install -r requirements.txt Usage Traini

Zhiliang Peng 10 May 18, 2022
Pytorch implementation of "A simple neural network module for relational reasoning" (Relational Networks)

Pytorch implementation of Relational Networks - A simple neural network module for relational reasoning Implemented & tested on Sort-of-CLEVR task. So

Kim Heecheol 800 Dec 05, 2022
FluidNet re-written with ATen tensor lib

fluidnet_cxx: Accelerating Fluid Simulation with Convolutional Neural Networks. A PyTorch/ATen Implementation. This repository is based on the paper,

JoliBrain 50 Jun 07, 2022
Using Self-Supervised Pretext Tasks for Active Learning - Official Pytorch Implementation

Using Self-Supervised Pretext Tasks for Active Learning - Official Pytorch Implementation Experiment Setting: CIFAR10 (downloaded and saved in ./DATA

John Seon Keun Yi 38 Dec 27, 2022
Conversational text Analysis using various NLP techniques

PyConverse Let me try first Installation pip install pyconverse Usage Please try this notebook that demos the core functionalities: basic usage noteb

Rita Anjana 158 Dec 25, 2022
automatic color-grading

color-matcher Description color-matcher enables color transfer across images which comes in handy for automatic color-grading of photographs, painting

hahnec 168 Jan 05, 2023
Hierarchical-Bayesian-Defense - Towards Adversarial Robustness of Bayesian Neural Network through Hierarchical Variational Inference (Openreview)

Towards Adversarial Robustness of Bayesian Neural Network through Hierarchical V

LBK 20 Dec 02, 2022
用opencv的dnn模块做yolov5目标检测，包含C++和Python两个版本的程序

yolov5-dnn-cpp-py yolov5s,yolov5l,yolov5m,yolov5x的onnx文件在百度云盘下载， 链接：https://pan.baidu.com/s/1d67LUlOoPFQy0MV39gpJiw 提取码：bayj python版本的主程序是main_yolov5.

365 Jan 04, 2023
[IROS2021] NYU-VPR: Long-Term Visual Place Recognition Benchmark with View Direction and Data Anonymization Influences

NYU-VPR This repository provides the experiment code for the paper Long-Term Visual Place Recognition Benchmark with View Direction and Data Anonymiza

Automation and Intelligence for Civil Engineering (AI4CE) Lab @ NYU 22 Sep 28, 2022
Context Axial Reverse Attention Network for Small Medical Objects Segmentation

CaraNet: Context Axial Reverse Attention Network for Small Medical Objects Segmentation This repository contains the implementation of a novel attenti

401 Dec 23, 2022
This is the replication package for paper submission: Towards Training Reproducible Deep Learning Models.

This is the replication package for paper submission: Towards Training Reproducible Deep Learning Models.

0 Feb 02, 2022
Official PyTorch implementation of "VITON-HD: High-Resolution Virtual Try-On via Misalignment-Aware Normalization" (CVPR 2021)

VITON-HD — Official PyTorch Implementation VITON-HD: High-Resolution Virtual Try-On via Misalignment-Aware Normalization Seunghwan Choi*1, Sunghyun Pa

Seunghwan Choi 250 Jan 06, 2023
DiffStride: Learning strides in convolutional neural networks

DiffStride is a pooling layer with learnable strides. Unlike strided convolutions, average pooling or max-pooling that require cross-validating stride values at each layer, DiffStride can be initiali

Google Research 113 Dec 13, 2022
AOT-GAN for High-Resolution Image Inpainting (codebase for image inpainting)

AOT-GAN for High-Resolution Image Inpainting Arxiv Paper | AOT-GAN: Aggregated Contextual Transformations for High-Resolution Image Inpainting Yanhong

Multimedia Research 214 Jan 03, 2023
We present a regularized self-labeling approach to improve the generalization and robustness properties of fine-tuning.

Overview This repository provides the implementation for the paper "Improved Regularization and Robustness for Fine-tuning in Neural Networks", which

NEU-StatsML-Research 21 Sep 08, 2022
Multiview 3D object detection on MultiviewC dataset through moft3d.

Multiview Orthographic Feature Transformation for 3D Object Detection Multiview 3D object detection on MultiviewC dataset through moft3d. Introduction

Jiahao Ma 20 Dec 21, 2022