Mark P. Waller

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