Mark P. Waller - Concepedia

Author

Mark P. Waller

University of Münster ORCID

Also Known As

M. P. Waller, M. Waller, Mark P. Waller, Mark Waller, Mark P. Waller, Waller, M., Waller, M.P., Waller, Mark P.

Publications

6.1K

Citations

H-Index

101

Concepts

All Affiliations

University of Münster Shanghai University The University of Sydney Max-Planck-Institut für Kohlenforschung Lawrence Berkeley National Laboratory

About

Mark P. Waller is an author at University of Münster specializing in natural sciences, engineering, and biophysics.

Top Concepts

#	Concept	H-Index	Publications	Citations
1	Natural Sciences	16	18	730
2	Engineering	15	18	1.3K
3	Medicine	8	8	419
4	Applied Physics	2	2	194
5	Business	1	1	27

Mark P. Waller

Publications

5.8K

Citations

H-Index

Page 1

	Year	Citations
Planning chemical syntheses with deep neural networks and symbolic AI Marwin Segler, Mark P. Waller Nature Artificial IntelligenceSymbolic LearningSymbolic AiAi-based Process OptimizationApplied Artificial Intelligence	2018	1.8K
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin Segler, Thierry Kogej, Christian Tyrchan, ACS Central Science	2017	1.6K
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction Marwin Segler, Mark P. Waller Chemistry - A European Journal Artificial IntelligenceSymbolic LearningCognitive ScienceReaction PredictionMachine Learning	2017	579
Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases Mark P. Waller, Arturo Robertazzi, James A. Platts, Journal of Computational Chemistry	2006	241
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory Mark P. Waller, Heiko Braun, Nils Hojdis Journal of Chemical Theory and Computation Standard DeviationsInorganic ChemistryMetal Chain CompoundEngineeringLarger Standard Deviations	2007	171
Cholesterol Effect on the Dipole Potential of Lipid Membranes Thomas Starke‐Peterkovic, Nigel Turner, Mark F. Vitha, Biophysical Journal BiochemistryLipidsLipid MovementLipid ChemistryMedicine	2006	149
<sup>51</sup>V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase Mark P. Waller, K. R. Geethalakshmi, Dongqi Wang, Chemistry - A European Journal	2007	101
Adaptive quantum mechanics/molecular mechanics methods Min Zheng, Mark P. Waller Wiley Interdisciplinary Reviews Computational Molecular Science Quantum DynamicEngineeringComputational ChemistryEnergy MinimizationMolecular Dynamics	2016	78
A Density‐Based Adaptive Quantum Mechanical/Molecular Mechanical Method Mark P. Waller, Sadhana Kumbhar, Jack Yang ChemPhysChem Quantum DynamicEngineeringComputational ChemistryChemistryQm Molecule	2014	75
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin Segler, Thierry Kogej, Christian Tyrchan, arXiv (Cornell University) Structured PredictionDrug TargetEngineeringMachine LearningMolecular Biology	2017	68

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