Blog – Alicia’s Side Projects

PyTorch: Deep Learning Organic Chemistry

pytorch

python

chemistry

Convolutional neural networks (CNNs) are a deep learning technology to use for classifying images. For this demonstration I used images from an introductory organic…

Julia: Multivariate Normal Distribution

julia

math

Plot of multivariate normal distribution.

Julia: Metropolis Algorithm

julia

math

Draw random samples from a distribution with the classic Metropolis algorithm.

Julia: Michaelis-Menten Kinetics

julia

chemistry

Basic Michaelis-Menten enzyme kinetics.

Julia: Connected Reversible Linear Reaction Network Solver

julia

chemistry

This system is taken from 4.4. Connected Reversible Linear Reactions in [1]. I have rewritten the chemical equation to simplify the notation of the fluxes over the reactions.

Tableau, SQL: Cafe Rewards Analysis

analysis

sql

tableau

Data that simulates the behavior of Cafe Rewards members over a 30-day period, including their transactions and responses to promotional offers.

PowerBI, SQL: Pizza Place

analysis

sql

powerbi

The goal of the project was to look at trends in traffic and revenue in the store and find menu items for potential removal to increase efficiency.

PowerBI: Hospital Visits

analysis

powerbi

You’ve been asked to build a high-level KPI report for the executive team, based on a subset of patient records. The purpose of the report is to give stakeholders visibility…

Julia: Molecular Dynamics of HCl

julia

physics

chemistry

Molecular dynamics models the motion of atoms within molecules using classical mechanics calculations. Molecular dynamics envisions atoms as balls on springs and calculates…

Julia: Positive and Negative Definite Matrices

julia

math

These functions implement the expression, which can calculate scalar quantities when given x1 and x2 components of a 2-element vector.

Python: Simple Gradient Descent

python

math

This is a simple polynomial gradient descent. It is a naive implmentation that is not optimized or vectorized. It is meant to be a simple demo on how gradient descent can be…

R: FFT with fftpipe

r

math

fftpipe is a package of functions that wrap around the base R fft() function. The fftpipe package enables workflows around the fft() function that use the pipe (%>%)…

Python: Lennard-Jones Potential

python

physics

chemistry

\[ V(r) = 4 \epsilon \biggl[ \biggl (\frac{\sigma}{r}\biggr)^{12} - \biggl (\frac{\sigma}{r}\biggr)^6 \biggr] \]

Python: Hydrogen Atom

python

physics

chemistry

In this post, I define a class to model the behavior of a hydrogen atom. In the process, I get to solve integrals like the following numerically to test my code:

Python: Rydberg Equation and Hydrogen Spectra

python

physics

chemistry

The Rydberg formula is used to predict emission spectrum lines from hydrogen. The significance of the Rydberg formula is that it was one of the first studies of quantum…

Python: Quantum harmonic oscillator

python

physics

chemistry

In this post, I will define Python code that models the quantum harmonic oscillator. This page follows page 290 to 297 in Physical Chemistry, 8th Ed. by Peter Atkins and…

Python: Quantum mechanics: two non-interacting particles

python

physics

chemistry

This code and these plots explore Molecular Modelling for Beginners, 2nd Ed. by Alan Hinchliffe Section 12.6, pages 181 to 184. In this Section, the author explores the…

Python: Quantum mechanics: particle in a box

Python

This post explores the simplest quatnum mechanical system: the particle in a one-dimensioanl infinite potential well, also known as the one-dimensional particle in a box.

R: Solubility Clustering

chemistry

r

solubility

In my prior aqueous solubility regression study, I did an exploratory data visualization and found intriguing plots of solubility versus other variables in the study. I…

R: Solubility Regression with Linear and Random Forest Models

chemistry

r

solubility

Aqueous solubility (ability to dissolve in water) is an essential property of a chemical compound important in the laboratory. Can the solubility of a compound be predicted…