cfarm6

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

AIMNet2

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

alphafold3

AlphaFold 3 inference pipeline.

Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

bks-silica

Simulations of BKS silica in LAMMPS

ContinuumMechanicsBase.jl

Definition of basic tensors for continuum mechanics calculations

Hyperelastics.jl

Hyperelastic Material modelling with support for Automatic Differentiation

cfarm6/3rd_workshop_advanced_sampling

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

cfarm6/activeLearningPFASLinear

Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water

cfarm6/AIMNet2

cfarm6/alphafold3

AlphaFold 3 inference pipeline.

cfarm6/Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

cfarm6/BondGraphPictures

cfarm6/ccs-prediction

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

cfarm6/chemiscope

An interactive structure/property explorer for materials and molecules

cfarm6/ChemTSv2

Refined and extended version of ChemTS

cfarm6/chai-lab

Chai-1, SOTA model for biomolecular structure prediction

cfarm6/cv

cfarm6/DielectricSpectroscopyTheory

cfarm6/ENGR705_Research_Paper

cfarm6/graff-ms

Efficiently predicting high resolution mass spectra with graph neural networks

cfarm6/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.

cfarm6/isicle

In silico chemical library engine for high-accuracy chemical property prediction

cfarm6/MassBank-data

Official repository of open data MassBank records

cfarm6/matrixcalc

MIT IAP short course: Matrix Calculus for Machine Learning and Beyond

cfarm6/ms-pred

Predicting tandem mass spectra from molecules

cfarm6/mudiff

cfarm6/orb-models

ORB forcefield models from Orbital Materials

cfarm6/parse-pdb

A small utility for parsing PDB files into useable JSON

cfarm6/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.

cfarm6/PlutoSliderServer.jl

Web server to run just the `@bind` parts of a Pluto.jl notebook

cfarm6/pubchemqc_b3lyp_pm6

Scrips for pubchemqc_b3lyp_pm6 just for reference.

cfarm6/QupKake

Machine Learning model for molecular micro-pKa prediction

cfarm6/RDKitMinimalLib.jl

RDKitMinimalLib wrapper for the Julia programming language

cfarm6/SigmaCCS

Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification

cfarm6/simgen

Zero Shot Molecular Generation via Similarity Kernels

cfarm6/Templates