Section Head

Section Head

Natural Science and Engineering

Netherlands eScience Center

Nicolas Renaud

Enabling scientific breakthrough through high-quality research software developement in Material Science, Bioinformatics, Quantum Chemistry, Quantum Computing.

Software

Open-Source Contribution

DeepRank

Deep learning framework for data mining protein-protein interactions using CNN

Github

Husky

Quantum Transport in Python using Extended Huckel Hamiltonian

Github

iScore

Support vector machines with random walk graph kernel for ranking protein-protein docking models

Github

pdb2sql

Fast and versatile biomolecular structure PDB file parser using SQL queries

Github

QMCTorch

Quantum Monte Carlo Simulation using Neural Network Wave Function Ansatz

Github

SWAN

Screening Workflow and Nanomaterial

Github

Votca-XTP

GW-BSE for Excited States Quantum Chemistry

Github

Research Interests

Deep Learning approach of Quantum Monte Carlo Simulations

Deep Learning approach of Quantum Monte Carlo Simulations

Quantum Aware Neural Network form QMC

HPC for GW-BSE Simulations

HPC for GW-BSE Simulations

Many-Body Physics for Excited State Chemistry

Machine Learning for Protein-Protein Interactions

Machine Learning for Protein-Protein Interactions

Recognizing natural vs artifical protein interface

Design of Single Molecule Machines

Design of Single Molecule Machines

Mechanical Engineering at the Atomic Scale

Real-Time Time Dependent Density Functional

Real-Time Time Dependent Density Functional

Dynamics of quantum systems

Molecular Junctions & Machine Learning

Molecular Junctions & Machine Learning

Improving conformational sampling using ML

Quantum Processing of Classical Information

Quantum Processing of Classical Information

Quantum Transport for Classical Computing

Selected Publications

Cunliang Geng, Yong Jung, Nicolas Renaud, Alexandre Bonvin
January 2019 Bioinfo.
iScore: a novel graph kernel-based function for scoring protein–protein docking models
iScore: a novel graph kernel-based function for scoring protein–protein docking models

SVM+RWGK for PPI
PDF DOI
Nicolas Renaud, Michelle Harris, Ferdinand Grozema
January 2016 Nat. Chem.
Deep-Hole Transfer Leads to Ultrafast Charge Migration in DNA Hairpins
Deep-Hole Transfer Leads to Ultrafast Charge Migration in DNA Hairpins

Deep hole transfer break the speed limit
PDF DOI
Riccardo Frisenda, Vera Jannssen, Ferdinand Grozema, Herre van der Zant, Nicolas Renaud
January 2016 Nat. Chem.
Mechanically controlled quantum interference in individual π‑stacked dimers
Mechanically controlled quantum interference in individual π‑stacked dimers

Interferring with quantrum transport in mechanically controlled molecular dimer
PDF Cite DOI
Michel Perrin, Riccardo Frisenda, Nicolas Renaud, Ferdinand Grozema, Herre van der Zant
January 2014 Nat. Nano.
Large negative differential conductance in single‑molecule break junctions
Large negative differential conductance in single‑molecule break junctions

Pulling on a single molecule
PDF DOI

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