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Mark P Waller
Mark P Waller
Pending.AI
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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
16652018
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
14282018
Neural‐symbolic machine learning for retrosynthesis and reaction prediction
MHS Segler, MP Waller
Chemistry–A European Journal 23 (25), 5966-5971, 2017
5372017
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
2822006
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
2012007
Modelling chemical reasoning to predict and invent reactions
MHS Segler, MP Waller
Chemistry–A European Journal 23 (25), 6118-6128, 2017
1942017
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
1652006
pH-Switchable ampholytic supramolecular copolymers.
H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ...
Angewandte Chemie International Edition 52 (38), 2013
1292013
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
1052007
Adaptive quantum mechanics/molecular mechanics methods
M Zheng, MP Waller
Wiley Interdisciplinary Reviews: Computational Molecular Science 6 (4), 369-385, 2016
662016
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
662013
Investigating inclusion complexes using quantum chemical methods
MP Waller, H Kruse, C Mück-Lichtenfeld, S Grimme
Chemical Society Reviews 41 (8), 3119-3128, 2012
662012
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
622004
A density‐based adaptive quantum mechanical/molecular mechanical method
MP Waller, S Kumbhar, J Yang
ChemPhysChem 15 (15), 3218-3225, 2014
602014
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
562012
ChemPreview: an augmented reality-based molecular interface
M Zheng, MP Waller
Journal of Molecular Graphics and Modelling 73, 18-23, 2017
542017
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
512009
Peptide‐based carbohydrate receptors
M Rauschenberg, S Bandaru, MP Waller, BJ Ravoo
Chemistry–A European Journal 20 (10), 2770-2782, 2014
462014
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
452015
Towards" alphachem": Chemical synthesis planning with tree search and deep neural network policies
M Segler, M Preuß, MP Waller
382017
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