Maciej Haranczyk

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 5

Top Topics

Rotationally Invariant

Automatically Extracted

Essential Features

Global Structure

Top Venues

Comput. Phys. Commun.

Publications

Christina Schenk, Aditya Vasudevan, Maciej Haranczyk, Ignacio Romero
Model-Based Reinforcement Learning Control of Reaction-Diffusion Problems. CoRR (2024)
Aditya Vasudevan, Jorge Zorrilla Prieto, Sergei Zorkaltsev, Maciej Haranczyk
tda-segmentor: A tool to extract and analyze local structure and porosity features in porous materials. Comput. Phys. Commun. 305 (2024)
Aditi S. Krishnapriyan, Maciej Haranczyk, Dmitriy Morozov
Robust Topological Descriptors for Machine Learning Prediction of Guest Adsorption in Nanoporous Materials. CoRR (2020)
Danny Broberg, Bharat Medasani, Nils E. R. Zimmermann, Guodong Yu, Andrew Canning, Maciej Haranczyk, Mark Asta, Geoffroy Hautier
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. Comput. Phys. Commun. 226 (2018)
Cory M. Simon, Berend Smit, Maciej Haranczyk
pyIAST: Ideal adsorbed solution theory (IAST) Python package. Comput. Phys. Commun. 200 (2016)
Hong Ding, Bharat Medasani, Wei Chen, Kristin A. Persson, Maciej Haranczyk, Mark Asta
PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. Comput. Phys. Commun. 193 (2015)
Richard L. Martin, Prabhat, David Donofrio, James A. Sethian, Maciej Haranczyk
Accelerating analysis of void space in porous materials on multicore and GPU platforms. Int. J. High Perform. Comput. Appl. 26 (4) (2012)
Maciej Haranczyk, Piotr Urbaszek, Esmond G. Ng, Tomasz Puzyn
) Approach to Characterization of Congeneric Libraries of Organic Pollutants. J. Chem. Inf. Model. 52 (11) (2012)
Richard L. Martin, Berend Smit, Maciej Haranczyk
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials. J. Chem. Inf. Model. 52 (2) (2012)
Kenes Beketayev, Gunther H. Weber, Maciej Haranczyk, Peer-Timo Bremer, Mario Hlawitschka, Bernd Hamann
Topology-based Visualization of Transformation Pathways in Complex Chemical Systems. Comput. Graph. Forum 30 (3) (2011)
Maciej Haranczyk, Maciej Gutowski
) approach to finding and analyzing low-energy tautomers. J. Comput. Aided Mol. Des. 24 (6-7) (2010)
Kevin Theisen, Berend Smit, Maciej Haranczyk
Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials. J. Chem. Inf. Model. 50 (4) (2010)
Eleanor J. Gardiner, Valerie J. Gillet, Maciej Haranczyk, Jérôme Hert, John D. Holliday, Nurul Malim, Yogendra Patel, Peter Willett
Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening performance. Stat. Anal. Data Min. 2 (2) (2009)
Aysha Al Khalifa, Maciej Haranczyk, John D. Holliday
Comparison of Nonbinary Similarity Coefficients for Similarity Searching, Clustering and Compound Selection. J. Chem. Inf. Model. 49 (5) (2009)
Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski
Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids. J. Comput. Chem. 30 (4) (2009)
Tomasz Puzyn, Noriyuki Suzuki, Maciej Haranczyk, Janusz Rak
Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary? J. Chem. Inf. Model. 48 (6) (2008)
Maciej Haranczyk, John D. Holliday, Peter Willett, Maciej Gutowski
Structure and singly occupied molecular orbital analysis of anionic tautomers of guanine. J. Comput. Chem. 29 (8) (2008)
Maciej Haranczyk, John D. Holliday
Comparison of Similarity Coefficients for Clustering and Compound Selection. J. Chem. Inf. Model. 48 (3) (2008)
Maciej Haranczyk, Maciej Gutowski
Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program. J. Chem. Inf. Model. 47 (2) (2007)