delton137

mmltoolkit

Molecular machine learning toolkit

Machine-Learning-Energetic-Molecules-Notebooks

Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energetic materials"

PhononSED

Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors

spectrumfitter

Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions

epskw

Molecular dynamics trajectory analysis code to calculate the nonlocal longitudinal and transverse dielectric susceptibilities [chi(k, omega)], dielectric function [eps(k, omega)] and distance dependent decompositions.

delton137.github.io

Dan Elton's website source

LSTM_time_series_extrapolation

PIMD-F90

python_tests

collection of random didactic python scripts, some of which compare the performance of different algorithms

Attention-Gated-Networks

Use of Attention Gates in a Convolutional Neural Network / Medical Image Classification and Segmentation

BodyPartRegression

cascaded-fcn-liver

deep-review

A collaboratively written review paper on deep learning, genomics, and precision medicine

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

etherscan_data_scraping

highdicom

High-level DICOM abstractions for the Python programming language

ideallab.github.io

IDEAL Lab website repository

infrared

Basic Fortran90 program to calculate infrared spectra from dipole moment data

Kaggle_scripts

Data science mini-projects, mostly scripts for Kaggle competitions

keras

Deep Learning library for Python. Convnets, recurrent neural networks, and more. Runs on Theano or TensorFlow.

keras-molecules

Autoencoder network for learning a continuous representation of molecular structures.

Machine-Learning-for-Materials-Research-Bootcamp

Machine Learning for Materials Research Bootcamp

molecule-autoencoder

A project to enable optimization of molecules by transforming them to and from a continuous representation.

ORGANIC

Code repo for optimizing distributions of molecules.

py-etherscan-api

Python bindings to the Etherscan.io API

pyiva

Implementation of the independent vector analysis (IVA) algorithm using a multivariate Laplace prior

python-ffnn

Simple Feed Forward Neural Network with Backpropagation

RAdam

On the Variance of the Adaptive Learning Rate and Beyond

TotalSegmentator

Tool for robust segmentation of 104 important anatomical structures in CT images

twitter_tests