Doaa Altarawy

Sion Power (United States) — United States

Materials Science · Physical Sciences

13h-index3.1kcitations25works0.02yr avg
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Research Topics

Machine Learning in Materials Science(11), Computational Drug Discovery Methods(9), Gene Regulatory Network Analysis(4), Bioinformatics and Genomic Networks(4), Protein Structure and Dynamics(3)

Publications25 total

molssi-seamm/mopac_step: Fixed an issue with periodic systems and lattice size
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
molssi-seamm/mopac_step: Added control over cell optimization for periodic systems
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
Developmental gene regulatory network connections predicted by machine learning from gene expression data alone
PLoS ONE·2021· 5 citedOpen Access
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<scp>ngine</scp>): Automation and interoperability among computational chemistry programs
The Journal of Chemical Physics·2021· 41 citedOpen Access
PEAK Predicts Gene Regulatory Network Linkages during Sea Urchin Development with High Sensitivity from Gene Expression Data Alone
Research Square (Research Square)·2021Open Access
The <scp>MolSSI</scp> QCA <scp>rchive</scp> project: An open‐source platform to compute, organize, and share quantum chemistry data
Wiley Interdisciplinary Reviews Computational Molecular Science·2020· 88 citedOpen Access
The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data
2020· 34 citedOpen Access
The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data
2020· 12 citedOpen Access
<i>ChemML</i> : A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data
Wiley Interdisciplinary Reviews Computational Molecular Science·2020· 63 citedOpen Access
PlantSimLab - a modeling and simulation web tool for plant biologists
BMC Bioinformatics·2019· 7 citedOpen Access
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Journal of Chemical Information and Modeling·2019· 2.2k cited
ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data
2019· 19 citedOpen Access
ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data
2019· 21 citedOpen Access
Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods
Journal of Chemical Theory and Computation·2019· 16 cited
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Journal of Chemical Theory and Computation·2019· 77 cited
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
Nature Communications·2019· 350 citedOpen Access
BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization
Journal of Computer-Aided Molecular Design·2019· 12 citedOpen Access
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
The Journal of Chemical Physics·2018· 102 citedOpen Access
Lascad : Language-agnostic software categorization and similar application detection
Journal of Systems and Software·2018· 22 citedOpen Access
Lascad Showcases Data Set
Zenodo (CERN European Organization for Nuclear Research)·2018Open Access
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Frequent Co-authors

Daniel G. A. Smith(6), Lori A. Burns(4), Matthew Welborn(4), Levi N. Naden(4), Logan Ward(4), Lenwood S. Heath(4), Benjamin P. Pritchard(3), Theresa L. Windus(3), Taylor Barnes(3), Eliseo Marin‐Rimoldi(3), Paul Saxe(3), T. Daniel Crawford(3), Sam Ellis(3), Justin M. Turney(3), Henry F. Schaefer(3), Mojtaba Haghighatlari(3), Gaurav Vishwakarma(3), R. Subramanian(3), Bhargava Urala Kota(3), Aditya Sonpal(3)