A chemical analysis of lipophilicities & molecule drawings including ML

Overview

A chemical analysis of lipophilicity & molecule drawings including a bit of ML analysis.


license twitter


This is a simple project that includes two Jupyter files (one about lipophilicity & the other about drawing structures) with a few data files like this. An analysis of lipophilicity & molecule drawings are shown through simple chemistry projects that looks at lipophilicity of drug molecules through ML and molecule drawings through RDKit.

Project of a chemical analysis implementing machine learning is almost finished.

Public

The folder includes logo while additional files removed through to save space.

License

LICENSE

Owner
Aurimas A. Nausėdas
Developer, Data Engineer, and a graduate of The University of Edinburgh. Passionate about creating things.
Aurimas A. Nausėdas
TACTO: A Fast, Flexible and Open-source Simulator for High-Resolution Vision-based Tactile Sensors

TACTO: A Fast, Flexible and Open-source Simulator for High-Resolution Vision-based Tactile Sensors This package provides a simulator for vision-based

Facebook Research 255 Dec 27, 2022
An pytorch implementation of Masked Autoencoders Are Scalable Vision Learners

An pytorch implementation of Masked Autoencoders Are Scalable Vision Learners This is a coarse version for MAE, only make the pretrain model, the fine

FlyEgle 214 Dec 29, 2022
Code for our paper Domain Adaptive Semantic Segmentation with Self-Supervised Depth Estimation

CorDA Code for our paper Domain Adaptive Semantic Segmentation with Self-Supervised Depth Estimation Prerequisite Please create and activate the follo

Qin Wang 60 Nov 30, 2022
BOVText: A Large-Scale, Multidimensional Multilingual Dataset for Video Text Spotting

BOVText: A Large-Scale, Bilingual Open World Dataset for Video Text Spotting Updated on December 10, 2021 (Release all dataset(2021 videos)) Updated o

weijiawu 47 Dec 26, 2022
Does Oversizing Improve Prosumer Profitability in a Flexibility Market? - A Sensitivity Analysis using PV-battery System

Does Oversizing Improve Prosumer Profitability in a Flexibility Market? - A Sensitivity Analysis using PV-battery System The possibilities to involve

Babu Kumaran Nalini 0 Nov 19, 2021
Neuron class provides LNU (Linear Neural Unit), QNU (Quadratic Neural Unit), RBF (Radial Basis Function), MLP (Multi Layer Perceptron), MLP-ELM (Multi Layer Perceptron - Extreme Learning Machine) neurons learned with Gradient descent or LeLevenberg–Marquardt algorithm

Neuron class provides LNU (Linear Neural Unit), QNU (Quadratic Neural Unit), RBF (Radial Basis Function), MLP (Multi Layer Perceptron), MLP-ELM (Multi Layer Perceptron - Extreme Learning Machine) neu

Filip Molcik 38 Dec 17, 2022
A BaSiC Tool for Background and Shading Correction of Optical Microscopy Images

BaSiC Matlab code accompanying A BaSiC Tool for Background and Shading Correction of Optical Microscopy Images by Tingying Peng, Kurt Thorn, Timm Schr

Marr Lab 34 Dec 18, 2022
An unofficial styleguide and best practices summary for PyTorch

A PyTorch Tools, best practices & Styleguide This is not an official style guide for PyTorch. This document summarizes best practices from more than a

IgorSusmelj 1.5k Jan 05, 2023
[EMNLP 2021] Distantly-Supervised Named Entity Recognition with Noise-Robust Learning and Language Model Augmented Self-Training

RoSTER The source code used for Distantly-Supervised Named Entity Recognition with Noise-Robust Learning and Language Model Augmented Self-Training, p

Yu Meng 60 Dec 30, 2022
Dealing With Misspecification In Fixed-Confidence Linear Top-m Identification

Dealing With Misspecification In Fixed-Confidence Linear Top-m Identification This repository is the official implementation of [Dealing With Misspeci

0 Oct 25, 2021
Code for KDD'20 "Generative Pre-Training of Graph Neural Networks"

GPT-GNN: Generative Pre-Training of Graph Neural Networks GPT-GNN is a pre-training framework to initialize GNNs by generative pre-training. It can be

Ziniu Hu 346 Dec 19, 2022
Keras community contributions

keras-contrib : Keras community contributions Keras-contrib is deprecated. Use TensorFlow Addons. The future of Keras-contrib: We're migrating to tens

Keras 1.6k Dec 21, 2022
library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization

NLopt is a library for nonlinear local and global optimization, for functions with and without gradient information. It is designed as a simple, unifi

Steven G. Johnson 1.4k Dec 25, 2022
QAT(quantize aware training) for classification with MQBench

MQBench Quantization Aware Training with PyTorch I am using MQBench(Model Quantization Benchmark)(http://mqbench.tech/) to quantize the model for depl

Ling Zhang 29 Nov 18, 2022
StarGAN - Official PyTorch Implementation (CVPR 2018)

StarGAN - Official PyTorch Implementation ***** New: StarGAN v2 is available at https://github.com/clovaai/stargan-v2 ***** This repository provides t

Yunjey Choi 5.1k Jan 04, 2023
TEDSummary is a speech summary corpus. It includes TED talks subtitle (Document), Title-Detail (Summary), speaker name (Meta info), MP4 URL, and utterance id

TEDSummary is a speech summary corpus. It includes TED talks subtitle (Document), Title-Detail (Summary), speaker name (Meta info), MP4 URL

3 Dec 26, 2022
Code accompanying "Evolving spiking neuron cellular automata and networks to emulate in vitro neuronal activity," accepted to IEEE SSCI ICES 2021

Evolving-spiking-neuron-cellular-automata-and-networks-to-emulate-in-vitro-neuronal-activity Code accompanying "Evolving spiking neuron cellular autom

SOCRATES: Self-Organizing Computational substRATES 2 Dec 02, 2022
Keras implementation of PersonLab for Multi-Person Pose Estimation and Instance Segmentation.

PersonLab This is a Keras implementation of PersonLab for Multi-Person Pose Estimation and Instance Segmentation. The model predicts heatmaps and vari

OCTI 160 Dec 21, 2022
deep learning model with only python and numpy with test accuracy 99 % on mnist dataset and different optimization choices

deep_nn_model_with_only_python_100%_test_accuracy deep learning model with only python and numpy with test accuracy 99 % on mnist dataset and differen

0 Aug 28, 2022
Compare neural networks by their feature similarity

PyTorch Model Compare A tiny package to compare two neural networks in PyTorch. There are many ways to compare two neural networks, but one robust and

Anand Krishnamoorthy 181 Jan 04, 2023