milanimarcel

Amb_Git

Respositorio para assign

Assignment-18-DNC

boltzmann-machines

Boltzmann Machines in TensorFlow with examples

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

coronavirus_data

cp2k

Quantum chemistry and solid state physics software package

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

Descriptors-from-RDKit

DL4MolecularGraph

Literature of deep learning for graphs in Chemistry and Biology

milanimarcel/Amb_Git

Respositorio para assign

milanimarcel/Assignment-18-DNC

milanimarcel/boltzmann-machines

Boltzmann Machines in TensorFlow with examples

milanimarcel/calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

milanimarcel/chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

milanimarcel/coronavirus_data

milanimarcel/cp2k

Quantum chemistry and solid state physics software package

milanimarcel/deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

milanimarcel/Descriptors-from-RDKit

milanimarcel/DL4MolecularGraph

Literature of deep learning for graphs in Chemistry and Biology

milanimarcel/hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

milanimarcel/isicle

In silico chemical library engine for high-accuracy chemical property prediction

milanimarcel/jatinchowdhury18

milanimarcel/Merlion

Merlion: A Machine Learning Framework for Time Series Intelligence

milanimarcel/milanimarcel

milanimarcel/mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

milanimarcel/moses

MOSES: A Benchmarking Platform for Molecular Generation Models

milanimarcel/neural-fingerprint

Convolutional nets which can take molecular graphs of arbitrary size as input.

milanimarcel/nn

milanimarcel/nwchem

NWChem: Open Source High-Performance Computational Chemistry

milanimarcel/OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

milanimarcel/openTSNE

Extensible, parallel implementations of t-SNE

milanimarcel/pcsx2

PCSX2 - The Playstation 2 Emulator

milanimarcel/pycp2k

Python Cp2k interface

milanimarcel/pyprobml

Python code for "Machine learning: a probabilistic perspective" (2nd edition)

milanimarcel/python-ternary

:small_red_triangle: Ternary plotting library for python with matplotlib

milanimarcel/reptile-torch

Torch Implementation of Reptile

milanimarcel/statsintro_python

Python modules and IPython Notebooks, for the book "Introduction to Statistics With Python"