asclepiusinformatica Goto Github PK

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

juliafem.jl

The JuliaFEM software library is a framework that allows for the distributed processing of large Finite Element Models across clusters of computers using simple programming models. It is designed to scale up from single servers to thousands of machines, each offering local computation and storage.

kendillmodelingwithlimiteddata

Modeling with limited data

knapsack01

Dynamic programming solution to Knapsack problem.

krylov

:chart_with_downwards_trend: Iterative methods for linear equation systems in Python

krylovkit.jl

Krylov methods for linear problems, eigenvalues, singular values and matrix functions

krypy

Krylov subspace methods package for Python

lanczosnetwork

Lanczos Network, Graph Neural Networks, Deep Graph Convolutional Networks, Deep Learning on Graph Structured Data, QM8 Quantum Chemistry Benchmark, ICLR 2019

laplace

Laplace approximations for Deep Learning.

large-steps-pytorch

Implementation of "Large Steps in Inverse Rendering of Geometry"

learn_cryoem_math

lie_learn

Computations involving Lie groups and harmonic analysis

lime

Lime: Explaining the predictions of any machine learning classifier

losslandscapevisualisation

Code for visualizing the loss landscape of neural nets

ls-net-dynamic-mri

This the code repository for paper "Deep Low-rank plus Sparse Network for Dynamic MR Imaging".

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

magicdna

DNA origami design tool

malnet-graph

A large-scale database for graph representation learning

maml

Thomson bispectrum

masif_colab

dMaSIF implementation for google colab

mcpele

Monte Carlo and parallel tempering routines built on the pele foundation

mctorch

A manifold optimization library for deep learning

mdpow

Calculation of water/solvent partition coefficients with Gromacs.

meshgraphormer

Research code of ICCV 2021 paper "Mesh Graphormer"

meshio

:spider_web: input/output for many mesh formats

meshzoo

:tiger: :cow: :panda_face: A collection of meshes for canonical domains

mlsummerschoolvienna2022

ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"

mmtf-python

The python implementation of the MMTF API, decoder and encoder.

modbase_utils

Utilities for interacting with the ModBase database

molecularnodes

Addon and nodes for working with structural biology and molecular data in Blender.