Research Explorer

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Project

Interacting Particle Networks: a new deep learning approach to molecular simulation of condensed phases.

Outputs and Outcomes

Publications

Machine learning potentials for metal-organic frameworks using an incremental learning approach

Sander VandenhauteMaarten Cools-CeuppensSimon DeKeyserToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NPJ COMPUTATIONAL MATERIALS

Quantum free energy profiles for molecular proton transfers

Aran LamaireMaarten Cools-CeuppensMassimo BocusToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Incorporating long-range interactions and polarization in machine learning potentials with explicit electrons

Maarten Cools-CeuppensToon VerstraelenJoni Dambre

Modeling electronic response properties with an explicit-electron machine learning potential

Maarten Cools-CeuppensJoni DambreToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

Toon VerstraelenWilliam AdamsLeila PujalAlireza TehraniBraden D. KellyLuis MacayaFanwang MengMichael RicherRaymundo Hernandez-EsparzaXiaotian Derrick YangMatthew ChanTaewon David KimMaarten Cools-CeuppensValerii ChuikoEsteban Vohringer-MartinezPaul W. AyersFarnaz Heidar-Zadeh et al.

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY