Doaa Altarawy

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Benjamin P Pritchard, Theresa L Windus, Benjamin P. Pritchard, 2019, J. Chem. Inf. Model..

Developmental gene regulatory network connections predicted by machine learning from gene expression data alone

D. Altarawy, L. Heath, Jingyi Zhang, 2021, PloS one.

The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

Levi N. Naden, Benjamin P. Pritchard, Daniel G. A. Smith, 2020, WIREs Computational Molecular Science.

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Zachary L Glick, Andrew C. Simmonett, Levi N. Naden, 2021, The Journal of chemical physics.

MProfiler: A Profile-Based Method for DNA Motif Discovery

Mohamed A. Ismail, Sahar M. Ghanem, Doaa Altarawy, 2009, PRIB.

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods.

Taylor Barnes, Henry F. Schaefer, Boyi Zhang, 2019, Journal of chemical theory and computation.

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science.

Cecilia Clementi, Daniel G A Smith, T Daniel Crawford, 2018, The Journal of chemical physics.

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.

Daniel G A Smith, Henry F Schaefer, Justin M Turney, 2019, Journal of chemical theory and computation.

ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data

Srirangaraj Setlur, Bhargava Urala Kota, Johannes Hachmann, 2019, WIREs Computational Molecular Science.