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3d-vision-transformers

A list of 3D computer vision papers with Transformers

alf

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

async_hyperopt

Asynchronous parallelized hyperparameter tuning with Ray and Ax

botorch

Bayesian optimization in PyTorch

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

cc4s

Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s

chargemol

2017-09-26 Linux source.

cm5-calculator

Calculate CM5 charges from Hirshfeld charges.

d2l-en

Interactive deep learning book with multi-framework code, math, and discussions. Adopted at 500 universities from 70 countries including Stanford, MIT, Harvard, and Cambridge.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

difftre

Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting

dp-pimd

A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.

effective-pandas

Source code for my collection of articles on using pandas.

equiformer_v2

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

equivariant-transformers

Equivariant Transformer (ET) layers are image-to-image mappings that incorporate prior knowledge on invariances with respect to continuous transformations groups (ICML 2019). Paper: https://arxiv.org/abs/1901.11399

finitedifferences.jl

High accuracy derivatives, estimated via numerical finite differences (formerly FDM.jl)

flux.jl

Relax! Flux is the ML library that doesn't make you tensor

hippynn

python library for atomistic machine learning

isingconvolutionalrbm

juliascga.jl

Self-consistent Gaussian approximation

lammps

Public development project of the LAMMPS MD software package - update to work 2 layer models

marp

The entrance repository of Markdown presentation ecosystem

measurements.jl

Error propagation calculator and library for physical measurements. It supports real and complex numbers with uncertainty, arbitrary precision calculations, operations with arrays, and numerical integration.

numdifftools

Solve automatic numerical differentiation problems in one or more variables.

peterroelants.github.io

Blog

pimd_tutorial

This is a repo to store a tutorial on PIMD simulation of water.

pnas_data_pimd-b

Source code for PIMD for bosons within LAMMPS. Also includes data for https://doi.org/10.1073/pnas.1913365116 and https://arxiv.org/abs/1905.09053

pointnet

PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation

research_notebook

My personal research notebook with notes, tutorials, and resources written in Jupyterbook.