pstjohn - Overview (original) (raw)

@pstjohn

pstjohn

Peter St. John pstjohn

Machine Learning Engineer at NVIDIA working on digital biology. Ex-project lead and senior scientist at the National Renewable Energy Laboratory.

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Overview Repositories115 Projects Packages2 Stars104

pstjohn/README.md

Hi there 👋

I'm currently working at NVIDIA, accelerating digital biology workloads on GPUs through the BioNeMo Framework (NVIDIA/bionemo-framework)

At NREL, I worked on graph convolutional neural networks for organic and inorganic material design, as well as reinforcement learning methods for generating new candidates.

I also developed interactive ML tools in the computational chemistry space. See them here:

bde.ml.nrel.gov, source code
ysi.ml.nrel.gov, source code: frontend, backend

Pinned Loading

NatLabRockies/alfabet NatLabRockies/alfabet Public
Machine learning predictions of bond dissociation energy
Python 68 24
d3flux d3flux Public
D3.js based visualizations of cobrapy metabolic models
Jupyter Notebook 51 11
NatLabRockies/nfp NatLabRockies/nfp Public
Keras layers for end-to-end learning with rdkit and pymatgen
Python 62 35
bde_prediction_flask bde_prediction_flask Public
Dockerized web service for serving tensorflow 2 BDE predictions
CSS 3
cv cv Public
vue3 cv/resume served at pcstj.com/cv
Vue 1
NatLabRockies/graph-env NatLabRockies/graph-env Public
Reinforcement learning for combinatorial optimization over directed graphs
Python 43 10