Modular deep learning framework for chemical reactions 🧪🔥

[NeurIPS 2025] MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation

MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION

Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"

A computational method to rank and infer drug-responsive cell population towards in-silico drug perturbation using a target-perturbed gene regulatory network (tpGRN) for single-cell transcriptomic …

MODAPro: Heterogeneous Graph convolutional networks framework for Interpretable Mining novel Hub Molecules with Functional Prompt

A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.

A deep learning-based nontargeted analytical framework for the accurate and rapid identification of unknown organic pollutants in water

Optimized Molecular Generation (OMG) for de novo mass spectrum annotation

EnzyMM - Enzyme Motif Miner - Geometric matching of catalytic motifs in protein structures.

End-to-end analysis of spatial multi-omics data

Metabolomics Spectrum Resolver/Displayer

torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.

A Python-based gloss of the RaMS package

A repository of data and code showing the efficiency of databases relative to existing mass-spectrometry database formats

Predicting molecular structure from multimodal spectroscopic data

Differential expression analysis for microarray and RNA-seq data using linear models and empirical Bayes.

Python Interface for the Popular mermaid-js Library, Simplified for Diagram Creation

Deep cross-model between MS/MS spectra and structures for unknown metabolite identification

Source code for "Pathway-informed deep learning model for survival analysis and pathological classification of gliomas"

P-NET, Biologically informed deep neural network for prostate cancer classification and discovery

Agent-based model of the gut microbial community

The MolE pre-training framework to learn general molecular representations from unlabeled structures

Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training" proposed by CarbonSilicon AI.

Pyro/Pytorch implementation of Deep Kalman FIlter for shared-mobility demand prediction