Mark P. Waller

According to our database, Mark P. Waller authored at least 13 papers between 2006 and 2018.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2018

Planning chemical syntheses with deep neural networks and symbolic AI.

Marwin H. S. Segler, Mike Preuss, Mark P. Waller

Nat., 2018

Rational Density Functional Selection Using Game Theory.

Suzanne McAnanama-Brereton, Mark P. Waller

J. Chem. Inf. Model., 2018

Yoink: An interaction-based partitioning API.

Min Zheng, Mark P. Waller

J. Comput. Chem., 2018

2017

Learning to Plan Chemical Syntheses.

Marwin H. S. Segler, Mike Preuss, Mark P. Waller

CoRR, 2017

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks.

Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller

CoRR, 2017

Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies.

Marwin H. S. Segler, Mike Preuss, Mark P. Waller

Proceedings of the 5th International Conference on Learning Representations, 2017

2016

Modelling Chemical Reasoning to Predict Reactions.

Marwin H. S. Segler, Mark P. Waller

CoRR, 2016

2013

Revealing noncovalent interactions in quantum crystallography: Taurine revisited.

Jack Yang, Mark P. Waller

J. Comput. Chem., 2013

JACOB: An enterprise framework for computational chemistry.

Mark P. Waller, Thomas Dresselhaus, Jack Yang

J. Comput. Chem., 2013

2012

JACOB: A Dynamic Database for Computational Chemistry Benchmarking.

Jack Yang, Mark P. Waller

J. Chem. Inf. Model., 2012

Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries.

Sadhana Kumbhar, Frank D. Fischer, Mark P. Waller

J. Chem. Inf. Model., 2012

2007

Vibrational corrections to geometries of transition metal complexes from density functional theory.

Mark P. Waller, Michael Bühl

J. Comput. Chem., 2007

2006

Hybrid density functional theory for -stacking interactions: Application to benzenes, pyridines, and DNA bases.

Mark P. Waller, Arturo Robertazzi, James A. Platts, David E. Hibbs, Peter A. Williams

J. Comput. Chem., 2006