Mark P Waller

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Marwin SeglerMicrosoft Research AI for ScienceVerified email at microsoft.com
Mike PreussUniversiteit LeidenVerified email at liacs.leidenuniv.nl
Jack YangSenior Lecturer, University of New South WalesVerified email at unsw.edu.au
James PlattsReader in Chemistry, Cardiff UniversityVerified email at cardiff.ac.uk
Pavel AfonineScientist at LBNLVerified email at lbl.gov
Thierry KogejAssociate Principal Scientist, AstraZenecaVerified email at astrazeneca.com
Christian TyrchanSenior Director Computational Chemistry, BioPharmaceuticals R&D, Early R&I, AstraZenecaVerified email at astrazeneca.com
Dr. Holger KruseSenior Scientist, Pending AIVerified email at pending.ai
Jacob OvergaardDirector, Industrial Materials Technology, Danish Technological InstituteVerified email at teknologisk.dk
Jan Patrick UnsleberSenior Quantum Software Engineer, Microsoft, Azure QuantumVerified email at microsoft.com
Gunther BrunklausHelmholtz-Institut Münster, FZ JülichVerified email at fz-juelich.de
Pol BeseniusJohannes Gutenberg-University MainzVerified email at uni-mainz.de
Ross PiltzANSTOVerified email at ansto.gov.au
Arturo RobertazziQuantistryVerified email at quantistry.com
BANDARU SATEESHProfessor, Hangzhou Dianzi UniversityVerified email at hdu.edu.cn
Hendrik FrischQueensland University of TechnologyVerified email at QUT.edu.au
Anakuthil AnoopKerala University of Digital Science, Innovatin, and TechnologyVerified email at duk.ac.in
Peter R. SchreinerJustus Liebig University GiessenVerified email at org.chemie.uni-giessen.de
Jens VoskuhlUniversity of Duisburg-EssenVerified email at uni-due.de
Surajit NandiSenior Cheminformatics AnalystVerified email at elsevier.com

Mark P Waller

Pending.AI

Verified email at pending.ai - Homepage

Synthesis Planning Deep Learning Reaction Discovery Quantum Refinement Robotic Chemistry


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Planning chemical syntheses with deep neural networks and symbolic AI MHS Segler, M Preuss, MP Waller Nature 555 (7698), 604-610, 2018	1851	2018
Generating focused molecule libraries for drug discovery with recurrent neural networks MHS Segler, T Kogej, C Tyrchan, MP Waller ACS central science 4 (1), 120-131, 2018	1598	2018
Neural‐symbolic machine learning for retrosynthesis and reaction prediction MHS Segler, MP Waller Chemistry–A European Journal 23 (25), 5966-5971, 2017	599	2017
Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases MP Waller, A Robertazzi, JA Platts, DE Hibbs, PA Williams Journal of computational chemistry 27 (4), 491-504, 2006	279	2006
Modelling chemical reasoning to predict and invent reactions MHS Segler, MP Waller Chemistry–A European Journal 23 (25), 6118-6128, 2017	208	2017
Geometries of second-row transition-metal complexes from density-functional theory MP Waller, H Braun, N Hojdis, M Bühl Journal of chemical theory and computation 3 (6), 2234-2242, 2007	208	2007
Cholesterol effect on the dipole potential of lipid membranes T Starke-Peterkovic, N Turner, MF Vitha, MP Waller, DE Hibbs, RJ Clarke Biophysical journal 90 (11), 4060-4070, 2006	174	2006
pH-Switchable ampholytic supramolecular copolymers. H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ... Angewandte Chemie International Edition 52 (38), 2013	139	2013
⁵¹V NMR Chemical Shifts Calculated from QM/MM Models of Vanadium Chloroperoxidase MP Waller, M Bühl, KR Geethalakshmi, D Wang, W Thiel Chemistry–A European Journal 13 (17), 4723-4732, 2007	104	2007
Adaptive quantum mechanics/molecular mechanics methods M Zheng, MP Waller Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (4), 369-385, 2016	71	2016
Investigating inclusion complexes using quantum chemical methods MP Waller, H Kruse, C Mueck-Lichtenfeld, S Grimme Chemical Society Reviews 41 (8), 3119-3128, 2012	68	2012
A QM/MM refinement of an experimental DNA structure with metal-mediated base pairs S Kumbhar, S Johannsen, RKO Sigel, MP Waller, J Müller Journal of inorganic biochemistry 127, 203-210, 2013	66	2013
Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile DE Hibbs, J Overgaard, JA Platts, MP Waller, MB Hursthouse The Journal of Physical Chemistry B 108 (11), 3663-3672, 2004	63	2004
A density‐based adaptive quantum mechanical/molecular mechanical method MP Waller, S Kumbhar, J Yang ChemPhysChem 15 (15), 3218-3225, 2014	61	2014
ChemPreview: an augmented reality-based molecular interface M Zheng, MP Waller Journal of Molecular Graphics and Modelling 73, 18-23, 2017	60	2017
Nanodiamonds in sugar rings: an experimental and theoretical investigation of cyclodextrin–nanodiamond inclusion complexes J Voskuhl, M Waller, S Bandaru, BA Tkachenko, C Fregonese, ... Organic & Biomolecular Chemistry 10 (23), 4524-4530, 2012	60	2012
⁵¹V NMR Chemical Shifts Calculated from QM/MM Models of Peroxo Forms of Vanadium Haloperoxidases KR Geethalakshmi, MP Waller, W Thiel, M Bühl The Journal of Physical Chemistry B 113 (13), 4456-4465, 2009	51	2009
Peptide‐based carbohydrate receptors M Rauschenberg, S Bandaru, MP Waller, BJ Ravoo Chemistry–A European Journal 20 (10), 2770-2782, 2014	48	2014
pH response and molecular recognition in a low molecular weight peptide hydrogel SC Lange, J Unsleber, P Drücker, HJ Galla, MP Waller, BJ Ravoo Organic & biomolecular chemistry 13 (2), 561-569, 2015	45	2015
Towards" alphachem": Chemical synthesis planning with tree search and deep neural network policies M Segler, M Preuß, MP Waller	42	2017

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