Mark P. Waller

Publication Activity (10 Years)

Years Active: 2006-2018
Publications (10 Years): 8

Top Topics

Computational Chemistry

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

ICLR (Workshop)

Publications

Min Zheng, Mark P. Waller
Yoink: An interaction-based partitioning API. J. Comput. Chem. 39 (13) (2018)
Marwin H. S. Segler, Mike Preuss, Mark P. Waller
Planning chemical syntheses with deep neural networks and symbolic AI. Nat. 555 (7698) (2018)
Suzanne McAnanama-Brereton, Mark P. Waller
Rational Density Functional Selection Using Game Theory. J. Chem. Inf. Model. 58 (1) (2018)
Marwin H. S. Segler, Mike Preuss, Mark P. Waller
Learning to Plan Chemical Syntheses. CoRR (2017)
Marwin H. S. Segler, Mike Preuss, Mark P. Waller
Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies. ICLR (Workshop) (2017)
Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks. CoRR (2017)
Marwin H. S. Segler, Mike Preuß, Mark P. Waller
Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies. CoRR (2017)
Marwin H. S. Segler, Mark P. Waller
Modelling Chemical Reasoning to Predict Reactions. CoRR (2016)
Mark P. Waller, Thomas Dresselhaus, Jack Yang
JACOB: An enterprise framework for computational chemistry. J. Comput. Chem. 34 (16) (2013)
Jack Yang, Mark P. Waller
Revealing noncovalent interactions in quantum crystallography: Taurine revisited. J. Comput. Chem. 34 (6) (2013)
Sadhana Kumbhar, Frank D. Fischer, Mark P. Waller
Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries. J. Chem. Inf. Model. 52 (1) (2012)
Jack Yang, Mark P. Waller
JACOB: A Dynamic Database for Computational Chemistry Benchmarking. J. Chem. Inf. Model. 52 (12) (2012)
Mark P. Waller, Michael Bühl
Vibrational corrections to geometries of transition metal complexes from density functional theory. J. Comput. Chem. 28 (9) (2007)
Mark P. Waller, Arturo Robertazzi, James A. Platts, David E. Hibbs, Peter A. Williams
Hybrid density functional theory for -stacking interactions: Application to benzenes, pyridines, and DNA bases. J. Comput. Chem. 27 (4) (2006)