jgreener64

shap

A game theoretic approach to explain the output of any machine learning model.

pyscf

Python module for quantum chemistry

MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

tensordict

TensorDict is a pytorch dedicated tensor container.

DataDeps.jl

reproducible data setup for reproducible science

geometric-rna-design

gRNAde: Geometric Deep Learning for 3D RNA inverse design

Kinetic.jl

Universal modeling and simulation of fluid mechanics upon machine learning. From the Boltzmann equation, heading towards multiscale and multiphysics flows.

CondaPkg.jl

Add Conda dependencies to your Julia project

Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

XML.jl

Read and write XML in pure Julia

ODINN.jl

Global glacier model using Universal Differential Equations for climate-glacier interactions

ArtifactUtils.jl

A tool for package developers for working with artifacts.

differentiable_mh

Code for paper https://arxiv.org/abs/2306.07961

BFloat16s.jl

Julia implementation for the BFloat16 number type

PkgEval.jl

Keeping tabs on the julia ecosystem

MiSaTo-dataset

jade-hpc-gpu.github.io

Joint Academic Data Science Endeavour (JADE) is the largest GPU facility in the UK supporting world-leading research in machine learning (and this is the repo that powers its website)

Graphinity

Graphinity: Equivariant Graph Neural Network Architecture for Predicting Change in Antibody-Antigen Binding Affinity

Merizo

Fast and accurate protein domain segmentation using Invariant Point Attention

SingleCellProjections.jl

Analysis of Single Cell Expression data in Julia

NanosoldierReports

A repository for human-readable reports generated by the Nanosoldier.jl CI system.

ProteinSecondaryStructures.jl

Wrapper to protein secondary structure calculation packages

atomistic_transfer_mekrr

Transfer learning for atomistics systems using GNNs and Kernel Mean Embeddings

alphascreen

Screen interactions with AlphaFold-Multimer

3d-af_surfer

ACEmd.jl

Databank

NMRlipids databank

attention-based-pooling-for-quantum-properties

Source code accompanying the 'Modelling local and general quantum mechanical properties with attention-based pooling' paper

Foldseek_jll.jl