bachi55 Goto Github PK

bcfwstruct

Block-Coordinate Frank-Wolfe Optimization for Structural SVMs

cached_lfs_with_gh_actions

cdk

The Chemistry Development Kit

cdkr

Integrating R and the CDK

data-science-on-gcp

Source code accompanying book: Data Science on the Google Cloud Platform, Valliappa Lakshmanan, O'Reilly 2017

deepccs

CCS prediction using deep neural network

eccb2018_presentation

My presentation of our paper "Liquid-chromatography retention order prediction for metabolite identification" at the ECCB 2018 in Athens.

feature-engineering-for-time-series-forecasting

fibonacci

forking-workflow-exercise

Exercise to practice collaborative forking workflow.

fprinter

gpsig

Bayesian Learning from Sequential Data using Gaussian Processes with Signature Covariances

graphical_models

Exercises for graphical models

keras_compressor

Model Compression CLI Tool for Keras.

local_pubchem_db

Build a local SQLite database from the PubChem compound database

lpmp

Solving LPs with convergent message passing

lumen

Interactive web application for the exploration, comparision and validation of probability models and its data

massbank-data

massbank-statistics

massbank2db

Build a local SQLite Database from Massbank.

massbank2db_files

massbank_for_ml

Massbank records prepared for machine learning.

matchms

Python library for fuzzy comparison of mass spectrum data and other Python objects

metabolomics2021_poster

metfragr

R package for MetFrag

metfragrelaunched

Relaunch of the initial MetFrag project.

mklpy

A package for Multiple Kernel Learning in Python

mns_toolbox

modelbase

A SQL-like interface for python and the web to query probabilistic machine learning models and its data.

msp2db

Convert MSP files into a database