A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.

Quantum mechanic mass spectrometry calculation program

Repository-scale exploration of the conjugated metabolome

To scan privacy issues in PrIvacy COnfigurable SDKs

A Multi-Modal, Multi-Energy MS2 Spectral Library

Sudoku solver using constrain programming

A curated list of papers related to molecular diffusion models.

Transformer deep learning model for de novo sequencing of data-independent acquisition mass spectrometry data

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

This project is created by the Hao Lab at the Department of Chemistry & Biochemistry, University of Maryland, College Park, MD. This project aims to provide contaminant protein FASTA and spectral l…

[Nature Communications] Formula IDentification from tandem mass spectra by Deep LEarning

Structure annotation of full-scan MS data for LC-MS and imaging MS

Target-Informed Pretraining for Retention-Time Prediction across Chromatographic Conditions

Mass spectral and retention times libraries for natural products

The official sources for the RDKit library

Fréchet ChemNet Distance: A quality measure for generative models for molecules

code tutorial for ACS e-book (2024) - Neural Networks for Chemists

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics

Package for processing and analyzing glycans and their role in biology.

Minimalist MNIST implementation with two hidden layers written in C

Code release for DynamicTanh (DyT)

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey"

Home of StarCoder: fine-tuning & inference!

Easy to use class balanced cross entropy and focal loss implementation for Pytorch

Applied Deep Learning Course

Mode Connectivity and Fast Geometric Ensembles in PyTorch

Model soups: averaging weights of multiple fine-tuned models improves accuracy without increasing inference time

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML 2023)