James McDonagh

Background

About James McDonagh

I am a computational scientist experienced in computational method development, machine learning and materials/molecular design and screening.+ AI and Machine Learning: Development and application of a broad range of methods (including, classification models, ensembles, deep learning and Bayesian) to deliver generative and predictive models from data.+ Computational chemistry: Skilled in the use of quantum chemistry and molecular simulations.+ Chemical informatics: Accomplished in the manipulation of chemical data to develop and apply tools to deliver insights.+ Cloud Computing: Experience building and deploying images and workflows to cloud environments using Openshift and AWS.+ High Performance Computing: Knowledgeable HPC user, able to work on heterogeneous compute clusters and take advantage of the latest hardware architectures.+ Programming and Software: BASH, Python, Fortran, C, and use of standard office software.+ Collaboration and Innovation: Leading and contributing to interdisciplinary research teams resulting in novel methods, patents and peer reviewed publications.+ Leadership: Leading technical teams on projects producing proof-of-concept methods, tools and new scientific understanding.+ Communication: Peer reviewed publications and book chapters plus award winning oral presentations.