Pinned Repositories
100-Days-Of-ML-Code
100 Days of ML Coding
advanced-data-mining-project
Community Detection on Higher-Order Networks: Identifying Patterns in US Air Traffic
Advanced-Density-Peaks
analysis
Trajectory analysis tool for Tinker & Gromacs & Amber
anncolvar
Collective variables by artificial neural networks
ASPH-Code
data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials properties
awesome-community-detection
A curated list of community detection techniques.
GROMACS
Tools, tutorials, and wiki for GROMACS
MD-TASK
Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
surf
calculates instantaneous liquid interfaces according to Willard, AP; Chandler, D; J. Phys. Chem. B, 2010, 114 (5), pp 1954–1958
NKM-ML's Repositories
NKM-ML/GROMACS
Tools, tutorials, and wiki for GROMACS
NKM-ML/MD-TASK
Tool suite for analysing molecular dynamics trajectories using network analysis and PRS
NKM-ML/bertini_real
software for real algebraic sets
NKM-ML/binder-notebook
Notebooks for interactive use on https://mybinder.org/
NKM-ML/cp2k-1
Quantum chemistry and solid state physics software package
NKM-ML/cp2k-output-tools
Python tools to handle CP2K output files
NKM-ML/cyclic-graph-to-spanning-tree
In this python script, you can create an undirected graph then convert it to a acyclic graph
NKM-ML/DGraphDTA
a novel DTA predition method using graph neural network
NKM-ML/dionysus
Library for computing persistent homology
NKM-ML/fatslim
Main code repository for FATSLiM
NKM-ML/gnuplot-palettes
Color palettes for gnuplot
NKM-ML/ilff
Force field for ionic liquids.
NKM-ML/MATCH
NKM-ML/mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
NKM-ML/n2p2
n2p2 - A Neural Network Potential Package
NKM-ML/NetworkX-notebook
Jupyter notebook for NetworkX exploration.
NKM-ML/NMEA-paper
Scripts used to generate data and figures for anisotropic terahertz spectroscopy paper
NKM-ML/notebooks
Repository that contains my research
NKM-ML/pamm
Tools for the Probabilistic Analysis of Molecular Motifs method
NKM-ML/ParaTemp
A package for molecular dynamics analysis and parallel tempering in GROMACS
NKM-ML/pykbi
Python module to work on radial distribution functions and Kirkwood-Buff integrals
NKM-ML/Social-Network-Analysis
SNA on various social graphs including trading networks & Facebook friendship networks.
NKM-ML/Spectral-Trajectory-and-Behavior-Prediction
This is the code base for Trajectory and Driver Behavior Prediction in Autonomous Vehicles using Spectral Graph Theory
NKM-ML/Sublevel-Set-TDA
NKM-ML/TDA-for-financial-time-series-persistent-homology-and-landscapes
The goal of the experiment is analysing financial time series to assess systemic risk in the financial system. We try to reproduce the approach followed by Marian Gidea and Yuri Katz (2018) and propose some variants.
NKM-ML/TDA-tutorial
A set of jupyter notebooks for the practice of TDA with the python Gudhi library together with popular machine learning and data sciences libraries.
NKM-ML/TDALabs
NKM-ML/TF_Quantization
NKM-ML/whynot
A Python sandbox for decision making in dynamics
NKM-ML/WorkshopHackathon2018
Materials, issues and things for the 2018 Workshop and Hackathon