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Toolkit for synthesis planning

A novel molecular representation framework via meta structures

PyTorch implementation of the InfoNCE loss for self-supervised learning.

This repository contains scripts and data files used in the generation of figures and spectral library for the study using MS/MS fragmentation-based MassQL filters to differentiate bile acid isomers.

A python reference implementation of the mzSpecLib spectral library format

😎 A curated list of awesome practical Metric Learning and its applications

No fortress, purely open ground. OpenManus is Coming.

A graph neural network model to predict synergistic anti-caner drug combinations.

EC2Vec is a machine learning tool that embeds Enzyme Commission (EC) numbers into vector representations.

Genome modeling and design across all domains of life

[CVPR 2025] DEIM: DETR with Improved Matching for Fast Convergence

kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.

The program containing the normalization tool EigenRF, along with its usage instructions.

Neural Networks for Protein Sequence Alignment

Collisional cross-section prediction for modified and multiconformational peptides

Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)

a *biosynformatic* fingerprint to explore natural product distance and diversity

Biotransformation-based annotation method

Backend library for conversational AI in biomedicine

A Rust library for parsing ProForma peptides and matching them against MS spectra, formally known as rustyms

Genomic Pre-trained Network

Genomic sequence aligner

This is the official code of the MolNexTR