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A list of all the posts and pages found on the site. For you robots out there is an XML version available for digesting as well.
Pages
Biography
About me
Posts
publications
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
Published in SC19, 2019
This paper is about AI-driven workflow on supercomputers
Recommended citation: Lee, Hyungro, et al. "DeepDriveMD: Deep-learning driven adaptive molecular simulations for protein folding." 2019 IEEE/ACM Third Workshop on Deep Learning on Supercomputers (DLS). IEEE, 2019. https://ieeexplore.ieee.org/abstract/document/8945122
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics
Published in arXiv, 2020
This paper is about COVID-19 research using HPC resource
Recommended citation: Lee, H., Merzky, A., Tan, L., Titov, M., Turilli, M., Alfe, D., Bhati, A., Brace, A., Clyde, A., Coveney, P. and Ma, H., 2020. Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. arXiv preprint arXiv:2010.10517. https://arxiv.org/pdf/2010.10517
AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics
Published in biorXiv, 2020
This paper is about AI workflow for COVID-19 research using HPC resource
Recommended citation: Casalino, L., Dommer, A.C., Gaieb, Z., Barros, E.P., Sztain, T., Ahn, S.H., Trifan, A., Brace, A., Ma, H., Lee, H. and Turilli, M., 2020. AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. BioRxiv. https://www.biorxiv.org/content/10.1101/2020.11.19.390187v1.full-text
research
Advanced analysis of OpenMM simulations
Advanced workflows for massive swarms of independent MD simulations and dynamic analysis protocol integrated
DeepDriveMD
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations.
HPC workflows
The Power of Many: Ensemble Toolkit for Earth Sciences
INSPIRE
INtegrated and Scalable PredictIon of REsistance
MDFF-EnTK
MDFF-EnTK Adaptive simulation/analysis.
MIDAS
Asynchronous adaptive simulation and analysis
software
alchemlyb
Python library for alchemical free energy calculations
EnTK
Python library for developing and executing large-scale ensemble-based workflows
MGEScan
A Galaxy based system for identifying retrotransposons in genome
molecules
Machine learning for molecular dynamics.
SimpleAzure
Python library for Microsoft Azure Services including Virtual Machine (VM) to provision resources
teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
This is a description of a teaching experience. You can use markdown like any other post.
Teaching experience 2
Workshop, University 1, Department, 2015
This is a description of a teaching experience. You can use markdown like any other post.