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Kelvin Lee

“If you wish to make apple pie from scratch, you must first create the universe”

--Carl Sagan

whoami

  • High performance computing AI/ML researcher/engineer at Intel AXG
  • Former senior postdoc @ MIT Chemistry
  • Former postdoc @ Center for Astrophysics—Harvard & Smithsonian
  • 🇦🇺 Australian, identifies as Kiwi 🇳🇿, born in Hong Kong 🇭🇰, living in Boston, US 🇺🇸
  • PhD in Physical Chemistry @ UNSW Sydney: photodissociation dynamics and spectroscopy of atmospheric molecules

Interests

  • Quantifying uncertainty in quantitative sciences (thinking Bayes) ❓
  • Reproducibility in (data) science 💾
  • Automated workflows and data pipelines 🤖
  • Problem solving with classical machine learning and deep learning 🖥
  • Key to my heart is a beautiful and informative visualization 📊 (Butterick & Tufte 💗)
  • Molecular reaction dynamics and spectroscopy afficionado ⚛

Highlights

Kelvin's Github stats

My SciPy2020 talk on Pythonic and Deep Learning Workflows in Spectroscopy

Worked on a project to have a chance to make the plot above

Kelvin Lee's Projects

lightning icon lightning

Deep learning framework to train, deploy, and ship AI products Lightning fast.

lin2latex icon lin2latex

Command line script to convert lin files to LaTeX tables

litmatter icon litmatter

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

mace icon mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

matsciml icon matsciml

Open MatSci ML Toolkit is a single framework for prototyping and scaling out deep learning models for materials discovery, built on top of OpenCatalyst, PyTorch Lightning, and the Deep Graph Library.

mol2vec icon mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

molecule-tools icon molecule-tools

Some routines that I wrote because I couldn't get PyBel and OpenBabel linked with anaconda python properly.

moleculelookup icon moleculelookup

A quick Python script for searching a DataFrame for rotational constants.

pickett icon pickett

A version controlled repository for SPFIT/SPCAT

pycfour icon pycfour

Python scripts to automate and manage calculations with CFOUR

pygopher icon pygopher

A Python wrapper for te spectroscopy program PGopher

pymoments icon pymoments

Python library for calculating molecular rotational constants from standard input formats

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