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Repository for MolFormer

Literature of deep learning for graphs in Chemistry and Biology

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

Benchmarks for generative chemistry

Lag-Llama: Towards Foundation Models for Probabilistic Time Series Forecasting

Implementation of the LLaMA language model based on nanoGPT. Supports flash attention, Int8 and GPTQ 4bit quantization, LoRA and LLaMA-Adapter fine-tuning, pre-training. Apache 2.0-licensed.

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures

A simple and efficient Mamba implementation in pure PyTorch and MLX.

Simple, lightweight package for genetic algorithms on molecules

Robust Molecular Structure Recognition with Image-to-Graph Generation

[ICML 2024] Binoculars: Zero-Shot Detection of LLM-Generated Text

A pure-python PDF library capable of splitting, merging, cropping, and transforming the pages of PDF files

A library for graph deep learning research

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

RAG Backend

Hierarchical Generation of Molecular Graphs using Structural Motifs

A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data

DrugAssist: A Large Language Model for Molecule Optimization

Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"

Code for the paper "FAME: Fragment-based Conditional Molecular Generation for Phenotypic Drug Discovery", published on SDM 2022.

Transformer-based model for chemical reactions

Fast & Simple repository for pre-training and fine-tuning T5-style models

Mamba SSM architecture

The Fast Cross-Platform Package Manager