Pinned Repositories
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.
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"
mmltoolkit
Molecular machine learning toolkit
PhononSED
Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors
PIMD-F90
RDF
code to compute radial distribution functions (RDFs) as well as a variety of 1D and 2D angular correlation functions for water. It can read .xyz and .xtc. To compile you need the xtc library libxdrf.a
spectrumfitter
Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions
delton137's Repositories
delton137/mmltoolkit
Molecular machine learning toolkit
delton137/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"
delton137/PhononSED
Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors
delton137/spectrumfitter
Python package for fitting dielectric/Raman/IR spectral data with an arbitrary number of different lineshape functions
delton137/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/delton137.github.io
Dan Elton's website source
delton137/LSTM_time_series_extrapolation
delton137/PIMD-F90
delton137/python_tests
collection of random didactic python scripts, some of which compare the performance of different algorithms
delton137/Attention-Gated-Networks
Use of Attention Gates in a Convolutional Neural Network / Medical Image Classification and Segmentation
delton137/BodyPartRegression
delton137/cascaded-fcn-liver
delton137/deep-review
A collaboratively written review paper on deep learning, genomics, and precision medicine
delton137/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
delton137/etherscan_data_scraping
delton137/highdicom
High-level DICOM abstractions for the Python programming language
delton137/ideallab.github.io
IDEAL Lab website repository
delton137/infrared
Basic Fortran90 program to calculate infrared spectra from dipole moment data
delton137/Kaggle_scripts
Data science mini-projects, mostly scripts for Kaggle competitions
delton137/keras
Deep Learning library for Python. Convnets, recurrent neural networks, and more. Runs on Theano or TensorFlow.
delton137/keras-molecules
Autoencoder network for learning a continuous representation of molecular structures.
delton137/Machine-Learning-for-Materials-Research-Bootcamp
Machine Learning for Materials Research Bootcamp
delton137/molecule-autoencoder
A project to enable optimization of molecules by transforming them to and from a continuous representation.
delton137/ORGANIC
Code repo for optimizing distributions of molecules.
delton137/py-etherscan-api
Python bindings to the Etherscan.io API
delton137/pyiva
Implementation of the independent vector analysis (IVA) algorithm using a multivariate Laplace prior
delton137/python-ffnn
Simple Feed Forward Neural Network with Backpropagation
delton137/RAdam
On the Variance of the Adaptive Learning Rate and Beyond
delton137/TotalSegmentator
Tool for robust segmentation of 104 important anatomical structures in CT images
delton137/twitter_tests