Sakib Matin's repositories
3d-vision-transformers
A list of 3D computer vision papers with Transformers
botorch
Bayesian optimization in PyTorch
calc-ir-spectra-from-lammps
This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
chargemol
2017-09-26 Linux source.
CM5-calculator
Calculate CM5 charges from Hirshfeld charges.
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.
Flux.jl
Relax! Flux is the ML library that doesn't make you tensor
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
effective-pandas
Source code for my collection of articles on using pandas.
element-encoder
Autoencoder neural network to compress properties of atomic species into a vector representation
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
LAMMPS_tutorials_for_short_courses
Required LAMMPS and MATLAB files for several molecular dynamics simulations.
Pytorch-how-and-when-to-use-Module-Sequential-ModuleList-and-ModuleDict
Code for my medium article
RPMDforLAMMPS
Ring-Polymer Molecular Dynamics extension package for LAMMPS
score_sde_pytorch
PyTorch implementation for Score-Based Generative Modeling through Stochastic Differential Equations (ICLR 2021, Oral)
simple_lammps_tutorial
A simple tutorial for simulating polymers in LAMMPS.
Symbolics.jl
A fast and modern CAS for a fast and modern language.