RussWolfinger

torchdiffeq

Differentiable ODE solvers with full GPU support and O(1)-memory backpropagation.

Neural_PK

Neural-ODE for Pharmacokinetics Modeling

streamlit_prophet

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

zeta

Build high-performance AI models with modular building blocks

Jamba

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

mamba

Mamba SSM architecture

pytorch_tabular

A standard framework for modelling Deep Learning Models for tabular data

RUL

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

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.

DNN-DRT

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

EIS-DCT

torch-hlm

Hierarchical mixed-effects models in pytorch

strong-glm

Fit generalized linear models using PyTorch

mathematics_conjectures

pykan

Kolmogorov Arnold Networks

torchkan

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

pynndescent

A Python nearest neighbor descent for approximate nearest neighbors

umap_pytorch

Pytorch port for Parametric Umap

reinvent-randomized

Recurrent Neural Network using randomized SMILES strings to generate molecules

ogb

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

kineto

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

pytorch_scatter

PyTorch Extension Library of Optimized Scatter Operations

pyg_chemprop

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

WaferMap

rdkit

The official sources for the RDKit library

polyBERT

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

bert-loves-chemistry

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

molformer

Repository for MolFormer

LLM_Fine_Tuning_Molecular_Properties

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

chemprop

Message Passing Neural Networks for Molecule Property Prediction