cfarm6 Goto Github PK

3rd_workshop_advanced_sampling

Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

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

bks-silica

Simulations of BKS silica in LAMMPS

bond_graph_elements

bondgraphpictures

ccs-prediction

Evaluating the generalizability of graph neural networks for predicting collision cross section

cfarm6.github.io

chemiscope

An interactive structure/property explorer for materials and molecules

chemtsv2

Refined and extended version of ChemTS

control-of-soft-viscoelastic-actuator

crs_demo

cv

dielectricspectroscopytheory

diff_pd_public

engr705_research_paper

fairseq

Facebook AI Research Sequence-to-Sequence Toolkit written in Python.

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

modflow

ms-pred

Predicting tandem mass spectra from molecules

mudiff

numerical_methods_proj

Group Files for ENGR 501

parse-pdb

A small utility for parsing PDB files into useable JSON

pfascreen

PFAScreen is an open-source Python based non-target screening software tool to prioritize potential PFAS features in raw data from LC- or GC-HRMS measurements with a simple GUI. It uses several prioritization techniques such as the MD/C-m/C approach, KMD analysis, and fragment mass differences and diagnostic fragments in the MS2 data.

plotlylight.jl

Plotly.js 🤝 Julia