z-q-y
B.S. in Chemistry, Haverford College '18 M.S. in Chemical Engineering, Carnegie Mellon University '19
Pinned Repositories
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
06635
An example of my Pyomo use. Final project for the 06635 course taken at CMU in Fall 2019, implemented in Pyomo with CPLEX 12.9 Python API
cgcnn-uncertainty
Based on Junwoong Yoon's copy of CGCNN, which is in turn originally developed by Tian Xie et al. Included are notebooks that measures uncertainty of various outputs.
ChemistryFeaturization.jl
Unified graph building and featurizing for Weave.jl, AtomicGraphNets.jl, and (maybe soon) more!
CrystallographyClassification
Given crystallography properties of approx. 460000 compounds from crystallography.net, train a classification neural network that predicts the crystal family of an arbitrary structure, based on the CGCNN model written by Xie et al.
darkrxns
Explores a number of algorithms to complement Norquist et al.'s dark reaction project
f18-06625
Course syllabus, notes, and descriptions for the CMU 06-625 course
particle_vision
CMU entry to the Covestro International Data Science Hackathon. Ernest's contributions are limited to keras code in Hackathon.ipynb.
uncertainty_benchmarking
Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
VectorDB_Recommendation_Summary
A toy project which builds a FAISS-based vector "database", and returns summaries of the three most related academic papers in the DB, given a paragraph-sized question.
z-q-y's Repositories
z-q-y/06635
An example of my Pyomo use. Final project for the 06635 course taken at CMU in Fall 2019, implemented in Pyomo with CPLEX 12.9 Python API
z-q-y/cgcnn-uncertainty
Based on Junwoong Yoon's copy of CGCNN, which is in turn originally developed by Tian Xie et al. Included are notebooks that measures uncertainty of various outputs.
z-q-y/ChemistryFeaturization.jl
Unified graph building and featurizing for Weave.jl, AtomicGraphNets.jl, and (maybe soon) more!
z-q-y/CrystallographyClassification
Given crystallography properties of approx. 460000 compounds from crystallography.net, train a classification neural network that predicts the crystal family of an arbitrary structure, based on the CGCNN model written by Xie et al.
z-q-y/darkrxns
Explores a number of algorithms to complement Norquist et al.'s dark reaction project
z-q-y/f18-06625
Course syllabus, notes, and descriptions for the CMU 06-625 course
z-q-y/particle_vision
CMU entry to the Covestro International Data Science Hackathon. Ernest's contributions are limited to keras code in Hackathon.ipynb.
z-q-y/uncertainty_benchmarking
Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
z-q-y/VectorDB_Recommendation_Summary
A toy project which builds a FAISS-based vector "database", and returns summaries of the three most related academic papers in the DB, given a paragraph-sized question.