Carson Farmer's repositories
3rd_workshop_advanced_sampling
Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
activeLearningPFASLinear
Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water
alchemical-best-practices
Best practice document for alchemical free energy calculations going to livecoms journal
chemiscope
An interactive structure/property explorer for materials and molecules
ChemTSv2
Refined and extended version of ChemTS
PlotlyLight.jl
Plotly.js 🤝 Julia
graff-ms
Efficiently predicting high resolution mass spectra with graph neural networks
hero_common
This project contributes to an open source ROS-based framework for swarm robotics. We propose an low cost, high availability swarm system that could be printed and assembled multiple times without special knowledge or hardware skills.
isicle
In silico chemical library engine for high-accuracy chemical property prediction
MassBank-data
Official repository of open data MassBank records
matrixcalc
MIT IAP short course: Matrix Calculus for Machine Learning and Beyond
ms-pred
Predicting tandem mass spectra from molecules
parse-pdb
A small utility for parsing PDB files into useable JSON
PlutoSliderServer.jl
Web server to run just the `@bind` parts of a Pluto.jl notebook
PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
RDKitMinimalLib.jl
RDKitMinimalLib wrapper for the Julia programming language
symbolic_deep_learning
Code for "Discovering Symbolic Models from Deep Learning with Inductive Biases"