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attention-gated-networks

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

bodypartregression

breit_rabi_zeeman_plotter

Code I wrote in 2012 for a physics graduate lab which I was requested to make publically available. It plots the Breit-Rabi equation to show the Zeeman splitting for Rb-87 or Rb-85

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

delton137.github.io

Dan Elton's website source

epsilon_omega

MATLAB scripts to calculate correlation function from dipole moment vs time data, calculate frequency dependent dielectric function and produce a bunch of plots

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.

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.

lstm_time_series_extrapolation

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"

machine-learning-for-materials-research-bootcamp

Machine Learning for Materials Research Bootcamp

mmltoolkit

Molecular machine learning toolkit

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.

parallelization

Codes I wrote to test basic OMP and MPI parallelization commands & techniques

phononsed

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

pimd-f90

py-etherscan-api

Python bindings to the Etherscan.io API

pyiva

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

pypep

A python version of propep

python-ffnn

Simple Feed Forward Neural Network with Backpropagation

python_tests

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