List of works - Gregor N Simm - Paulina

List of works by Gregor N Simm

A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials

Context-Driven Exploration of Complex Chemical Reaction Networks

scientific article published on 30 October 2017

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

scientific article published in 2022

Error Assessment of Computational Models in Chemistry ⬇️

scientific article published on 01 April 2017

Heuristics-Guided Exploration of Reaction Mechanisms ⬇️

scientific article published on 13 November 2015

Systematic Error Estimation for Chemical Reaction Energies ⬇️

scientific article published on 9 May 2016

The Harvard organic photovoltaic dataset

scientific article

Uncertainty quantification for quantum chemical models of complex reaction networks

scientific article

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