RussWolfinger

pykan

Kolmogorov Arnold Networks

mamba

Mamba SSM architecture

rdkit

The official sources for the RDKit library

ogb

Benchmark datasets, data loaders, and evaluators for graph machine learning

chemprop

Message Passing Neural Networks for Molecule Property Prediction

pytorch_scatter

PyTorch Extension Library of Optimized Scatter Operations

pytorch_tabular

A standard framework for modelling Deep Learning Models for tabular data

pynndescent

A Python nearest neighbor descent for approximate nearest neighbors

kineto

A CPU+GPU Profiling library that provides access to timeline traces and hardware performance counters.

LibtorchSegmentation

A c++ trainable semantic segmentation library based on libtorch (pytorch c++). Backbone: VGG, ResNet, ResNext. Architecture: FPN, U-Net, PAN, LinkNet, PSPNet, DeepLab-V3, DeepLab-V3+ by now.

awesome-industrial-machine-datasets

bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

mathematics_conjectures

zeta

Build high-performance AI models with modular building blocks

streamlit_prophet

Streamlit app to train, evaluate and optimize a Prophet forecasting model.

RUL

Transformer Network for Remaining Useful Life Prediction of Lithium-Ion Batteries

molformer

Repository for MolFormer

torchkan

An easy to use PyTorch implementation of the Kolmogorov Arnold Network and a few novel variations

Jamba

PyTorch Implementation of Jamba: "Jamba: A Hybrid Transformer-Mamba Language Model"

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

WaferMap

Li-ion-Battery-Prognosis-Based-on-Hybrid-Bayesian-PINN

Code used to generate the results of the paper: Nascimento et al. A framework for Li-ion battery prognosis based on hybrid Bayesian physics-informed neural networks.

polyBERT

polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics

umap_pytorch

Pytorch port for Parametric Umap

pyg_chemprop

A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.

LLM_Fine_Tuning_Molecular_Properties

Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.

torch-hlm

Hierarchical mixed-effects models in pytorch

EIS-DCT

strong-glm

Fit generalized linear models using PyTorch

DNN-DRT

Deconvolution of electrochemical impedance spectroscopy data using the deep-neural-network-enhanced distribution of relaxation times