lubbersnick

ms_net

The MultiScale Network for hierarchical regression (MS-Net) performs 3D regression based on a hierarchical principle: coarse inputs provide broad information about the data, and progressively finer-scale inputs can be used to refine this information.

FitSNAP

Software for generating machine-learning interatomic potentials for LAMMPS

julia2pytorch

Enables Zygote.jl differentiable functions to be differentiated with pytorch

minervachem

a python library for cheminformatics and machine learning

epigen

Code and scripts related to the paper. O# O4747

astartes

Better Data Splits for Machine Learning

SLURPY

SLUR(M)-py: A SLURM Powered Pythonic Pipeline for Parallel Processing of 3D (Epi)genomic Profiles

SLUR-M-py

SLUR(M)-py (pronounced slurpy): A SLURM Powered Pythonic Pipeline for Parallel Processing of 3D (Epi)genomic Profiles

chimes_calculator

Tools to interface ChIMES with various external codes.

Enzyme

High-performance automatic differentiation of LLVM and MLIR.

Sunny.jl

Spin dynamics and generalization to SU(N) coherent states

ML-for-microbiomes

minervachem

a python library for cheminformatics and machine learning

om-data

pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

numba

NumPy aware dynamic Python compiler using LLVM

Blackout-Diffusion

e3nn

A modular framework for neural networks with Euclidean symmetry

PyXtal

A code to generate atomic structure with symmetry

py3dmol

lammps

Public development project of the LAMMPS MD software package

ALF

A framework for performing active learning for training machine-learned interatomic potentials.

Architector

The architector python package - for 3D metal complex design. C22085

EI_MS_ML

EI_MS_ML is a collection of tools for the prediction of chemical properties from electron ionization mass spectra.

hippynn

python library for atomistic machine learning

GLUE

Generic Learning User Enablement Code

lammps

Public development project of the LAMMPS MD software package

lammps

Public development project of the LAMMPS MD software package

PYSEQM

an interface to semi-empirical quantum chemistry methods implemented with pytorch

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.