Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information


Robert Rallo

Advanced Comput, Math & Data
Scientist, Team Lead
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352


Dr. Robert Rallo is a scientist in the Advanced Computing, Mathematics, and Data Division at the Pacific Northwest National Laboratory.

Prior to joining PNNL, he was an Associate Professor in Computer Science and Artificial Intelligence and Director of the Advanced Technology Innovation Center (ATIC) at the Universitat Rovira i Virgili in Catalonia. Dr. Rallo served as chair for the Modeling WG in the EU NanoSafety Cluster (2013-2016) and as the EU co-chair of the US-EU Nano-Dialogue Community of Research on Predictive Modeling and Health (2013-2015). He served also as reviewer for research organizations such as the European Research Council, Horizon2020, COST and the NWO Research Council for Earth and Life Sciences (ALW).

Dr. Rallo's research interests are in data-driven analysis and modelling of complex systems of industrial, environmental and social relevance.

Research Interests

  • Data Sciences
  • Machine Learning
  • Computational toxicology and nanoinformatics
  • Urban Science

Education and Credentials

  • PhD, Chemistry, Universitat Rovira i Virgili (Catalonia)
  • MAS, Educational Technology, Universitat Rovira i Virgili (Catalonia)
  • BS, Chemistry, Universitat de Barcelona (Catalonia)

Affiliations and Professional Service

  • CPTF - City Protocol Society - Task Force
  • ACM - Association for Computing Machinery
  • ISOC - Internet Society
  • ISO/TC268 WG3 - Technical Advisor

PNNL Publications


  • Solanas A, C Fran, E Batista, and RJ Rallo Moya. 2017. "Trends and Challenges in Smart Healthcare Research: A Journey from Data to Wisdom." In 2017 IEEE 3rd International Forum on Research and Technologies for Society and Industry (RTSI), September 11-15, 2017, Modena, Italy.  IEEE, PISCATAWAY, NJ.  doi:10.1109/RTSI.2017.8065986

Selected Publications


  • Brehm M, A Kafka, M Bamler, R Kühne, G Schüürmann, L Sikk, J Burk, P Burk, T Tamm, K Tämm, S Pokhrel, L Mädler, A Kahru, V Aruoja, M Sihtmäe, J Scott-Fordsmand, PB Sorensen, L Escorihuela, CP Roca, A Fernández, F Giralt, and R Rallo. 2017. "An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project," pp. 257-301. In Modelling the Toxicity of Nanoparticle, Advances in Experimental Medicine and Biology 947, eds. L Tran, MA Bañares, and R Rallo, Springer International Publishing AG, Cham, Switzerland. doi:10.1007/978-3-319-47754-1_9.
  • Manshian BB, S Pokhrel, U Himmelreich, K Tämm, L Sikk, A Fernández, R Rallo, T Tamm, L Mädler, and SJ Soenen. 2017. "In Silico Design of Optimal Dissolution Kinetics of Fe-Doped ZnO Nanoparticles Results in Cancer-Specific Toxicity in a Preclinical Rodent Model." Advanced Healthcare Materials 6(9):1601379. doi:10.1002/adhm.201601379.
  • Toropova AP, AA Toropov, E Benfenati, R Rallo, D Leszczynska, and J Leszczynski. 2017. "Development of Monte Carlo Approaches in Support of Environmental Research." In Advances in QSAR Modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences, ed. K Roy, Springer International Publishing AG, Cham, Switzerland. doi:10.1007/978-3-319-56850-8_12.
  • Tran L, MA Bañares, and R Rallo. 2017. Modelling the Toxicity of Nanoparticle, Advances in Experimental Medicine and Biology 947, Springer International Publishing AG, Cham, Switzerland. doi:10.1007/978-3-319-47754-1.


  • Tämm K, L Sikk, J Burk, R Rallo, S Pokhrel, L Mädler, JJ Scott-Fordsmand, P Burk, and T Tamm. 2016. "Parametrization of Nanoparticles: Development of Full-particle Nanodescriptors." Nanoscale 8(36):16243-16250. doi:10.1039/C6NR04376C. 
  • Toporova AP, AA Toporov, R Rallo, D Leszczynska, and J Leszczynski. 2016. "Nano-QSAR: Genotoxicity of Multi-Walled Carbon Nanotubes." International Journal of Environmental Research 10(1):59-64.


  • Fernández A, R Rallo, and F Giralt. 2015. "Prioritization of In Silico Models and Molecular Descriptors for the Assessment of Ready Biodegradability." Environmental Research 142:161-168. doi:10.1016/j.envres.2015.06.031.
  • Kamath P, A Fernández, F Giralt, and R Rallo. 2015. "Predicting Cell Association of Surface-Modified Nanoparticles Using Protein Corona Structure–Activity Relationships (PCSAR)." Current Topics in Medicinal Chemistry (15)18:1930-1937.
  • Kamath P, G Raitano, A Fernández, R Rallo, and E Benfenati. 2015. "In Silico Exploratory Study using Structure-Activity Relationship Models and Metabolic Information for Prediction of Mutagenicity based on the Ames Test and Rodent Micronucleus Assay." SAR and QSAR in Environmental Research 26(12):1017-1031. doi:10.1080/1062936X.2015.1108932.
  • Liu R, R Rallo, M Bilal, and Y Cohen. 2015. "Quantitative Structure-Activity Relationships for Cellular Uptake of Surface-Modified Nanoparticles." Combinatorial Chemistry and High Throughput Screening (18)4:365-375.
  • Marchese-Robinson RL, RTD Cronin, AN Richarz, and R Rallo. 2015. "An ISA-TAB-Nano based Data Collection Framework to Support Data-driven Modelling of Nanotoxicology." Beilstein Journal of Nanotechnology 6:1978-1999. doi:10.3762/bjnano.6.202.
  • Toropov AA, R Rallo, and AP Toropova. 2015. "Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials." Current Topics in Medicinal Chemistry (15)18:1837-1844.
  • Toropova AP, AA Toropov AA, R Rallo, D Leszczynska, and J Leszczynski. 2015. "Optimal Descriptor as a Translator of Eclectic Data into Prediction of Cytotoxicity for Metal Oxide Nanoparticles under Different Conditions." Ecotoxicology and Environmental Safety 112:39-45. doi:10.1016/j.ecoenv.2014.10.003. doi:10.1016/j.ecoenv.2014.10.003.
  • Toropova AP, AA Toropov, VO Kudyshkin, and R Rallo. 2015. "Prediction of the Q-e Parameters from Structures of Transfer Chain Agents." Journal of Polymer Research 22(7):128. doi:10.1007/s10965-015-0778-3.

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed