molecule-generation topic

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

futianfan

Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)

harryjo97

Geometric Latent Diffusion Models for 3D Molecule Generation

MinkaiXu

DrugAssist: A Large Language Model for Molecule Optimization

blazerye

MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation

pengxingang

Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.

boun-tabi

Plausibility checks for generated molecule poses.

maabuu

A reinforcement learning library for material and molecule optimization

NREL

Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

HyTruongSon

[NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framework with diffusion model on graphs.

liugangcode