Popular GitHub Repositories for Molecule Scoring

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Message Passing Neural Networks for Molecule Property Prediction

Python package for graph neural networks in chemistry and biology

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

DeepSleepNet: a Model for Automatic Sleep Stage Scoring based on Raw Single-Channel EEG

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Python library & examples for Masked Language Model Scoring (ACL 2020)

Scientific Large Language Models: A Survey on Biological & Chemical Domains

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

?Language Model based sentences scoring library

Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.

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

News reader with tags, scoring, and AI

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

MLOps Platform

SleepEEGNet: Automated Sleep Stage Scoring with Sequence to Sequence Deep Learning Approach

Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)