プロフィール詳細

プロジェクトを作成

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Dr. Erandika K.に依頼

Sri Lanka

Computational Chemist & Data Scientist | Machine Learning, Data Analysis, Cheminformatics, Molecular Modeling

プロフィール概要

I am a computational chemist and data scientist with experience applying machine learning, statistical modeling, and data analysis to complex chemical datasets. My work spans multiple domains, including drug discovery, materials science, environmental chemistry, and analytical chemistry. I enjoy translating chemical problems into data-driven approaches. My work has involved developing data-driven solutions for chemical research problems, including predictive modeling, molecular descriptor analysis, spectral data interpretation, and chemical dataset mining. I support projects involving: - machine learning models for molecular activity or property prediction - chemical data mining and dataset curation - multivariate analysis of chemical datasets - spectral data analysis - materials property prediction - environmental chemical data analysis - cheminformatics pipelines using Python and RDKit - statistical analysis and visualization of experimental data

専門分野

• ☆ Physical Chemistry
• ☆ Chemoinformatics
• ☆ Theoretical Chemistry
• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Predictive Modeling & Analytics
• ☆ Data Processing
• ☆ Data Exploration
• ☆ Cluster Analysis
• ☆ Data Visualization
• ☆ Data Manipulation
• ☆ Machine Learning
• ☆ Data Mining
• ☆ Data Cleaning
• ☆ Neural Networks
• ☆ Pattern Recognition
• ☆ Artificial Intelligence
• ☆ Deep Learning
• ☆ Applied Chemistry
• ☆ Python
• ☆ SQL
• ☆ Excel
• ☆ Tensorflow
• ☆ R
• ☆ Tableau
• ☆ Scikit-learn
• ☆ Peer Review
• ☆ Fact Checking
• ☆ Literature Search
• ☆ Gap Analysis
• ☆ Graphic Design

サービス

• Data & AI

Data & AI Predictive Modeling, Statistical Analysis, Algorithm Design-Non ML, Algorithm Design-ML, Data Visualization, Data Mining, Data Cleaning, Data Processing, Data Insights

職務経験

Postdoctoral Research Associate,

Ames National Laboratory, USA

11月 2022 - 10月 2024

Postdoctoral Research Associate

University of Connecticut, USA

2月 2019 - 9月 2022

Graduate Assistant

University of Connecticut

8月 2012 - 12月 2018

Lecturer

Rajarata University of Sri Lanka

11月 2011 - 6月 2012

Teaching Assistant

University of Peradeniya

8月 2010 - 9月 2011

Teaching Assistant

University of Peradeniya Postgraduate Institute

10月 2010 - 8月 2011

学歴

MSc in Data Science

Kingston University, UK

2月 2025 - 現在

Ph.D. (Chemistry)

University of Connecticut

8月 2012 - 12月 2018

BSc (Chemistry)

University of Peradeniya

6月 2006 - 7月 2010

認定資格

• 認定資格の詳細は未入力です。

出版物

JOURNAL ARTICLE

Erandika Karunaratne, Federico Zahariev, Marilú Pérez García (2025). A Comprehensive Machine Learning Model for Metal–Ligand Binding Prediction: Applications in Chemistry and Biology . Journal of Chemical Information and Modeling.

Erandika Karunaratne, Federico Zahariev, Tamalika Ash, Erin Stender, Mark S. Gordon, Theresa L. Windus, Marilú Pérez García (2024). Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity . The Journal of Chemical Physics.

Erandika Karunaratne, Dennis W. Hill, Kai Dührkop, Sebastian Böcker, David F. Grant (2023). Combining Experimental with Computational Infrared and Mass Spectra for High-Throughput Nontargeted Chemical Structure Identification . Analytical Chemistry.

Erandika Karunaratne, Dennis W. Hill, Philipp Pracht, José A. Gascón, Stefan Grimme, David F. Grant(2021). High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra . Analytical Chemistry. American Chemical Society ({ACS})

(2016). Fullerene-Assisted Photoinduced Charge Transfer of Single-Walled Carbon Nanotubes through a Flavin-Helix . Journal of American Chemical Society.

CONFERENCE ABSTRACT

(2017). Designing self-assemblies towards chiral enrichment of single-walled carbon nanotubes. 254th ACS National Meeting.

(2017). Perfluoro-fuctionalized flavin and its effect on stability of flavin helices around single-walled carbon nanotubes. 254th ACS National Meeting.

(2017). Theoretical insights into Flavin-C60 complexes via molecular mechanics and molecular dynamics. 254th ACS National Meeting.

(2017). Flavin-C60 complex assisted photo induced charge transfer of single-walled carbon nanotubes. Connecticut symposium on Microelectronics & Optoelectronics (CMOC).

(2016). Computational study of lumazine assembly around single-walled carbon nanotubes. MRS Fall Meeting.

(2016). Computational study of lumazine assembly around single-walled carbon nanotubes. MRS Fall Meeting.

(2016). Computational study of Lumazine assembly around single-walled carbon nanotubes. 251st ACS National Meeting.

(2015). Theoretical study of flavin-C60 complexes via molecular mechanics and molecular dynamics calculations. MRS Fall Meeting 2015.

(2014). Theoretical study of flavin-C60 complexes. MRS Fall Meeting 2014.

(2011). Synthesis, Characterization and Surface Modification of Iron Oxide Nanoparticles. Peradeniya University International Research Sessions (iPURSE ).