molecule-generation

There are 52 repositories under molecule-generation topic.

  • MolecularAI/REINVENT4

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

    Language:Python3602210089

  • microsoft/molecule-generation

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

    Language:Python276113943
  • CBGBench

    EDAPINENUT/CBGBench

    Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

    Language:Python2339334

  • maabuu/posebusters

    Plausibility checks for generated molecule poses.

    Language:Python22432014

  • MinkaiXu/GeoLDM

    Geometric Latent Diffusion Models for 3D Molecule Generation

    Language:Python20771741

  • harryjo97/GDSS

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

    Language:Python14422422

  • blazerye/DrugAssist

    DrugAssist: A Large Language Model for Molecule Optimization

    Language:Python1293410

  • gmh14/data_efficient_grammar

    [ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

    Language:Jupyter Notebook932425

  • undeadpixel/reinvent-randomized

    Recurrent Neural Network using randomized SMILES strings to generate molecules

    Language:Python872331

  • cch1999/posecheck

    Pose checks for 3D Structure-based Drug Design methods

    Language:Python72159

  • futianfan/reinforced-genetic-algorithm

    Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

    Language:Python702811

  • phlippe/CategoricalNF

    Official repository for "Categorical Normalizing Flows via Continuous Transformations"

    Language:Python564311

  • pengxingang/MolDiff

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

    Language:Python40678

  • NREL/rlmolecule

    A reinforcement learning library for material and molecule optimization

    Language:Python307329

  • SeonghwanSeo/BBAR

    Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

    Language:Jupyter Notebook28115

  • YangLing0818/IPDiff

    [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models

    Language:Python27552

  • futianfan/DST

    (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

    Language:Python26146

  • futianfan/MIMOSA

    MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

    Language:Python26105

  • CRIPAC-DIG/tgm-dlm

    Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model

    Language:Python20265

  • Lleyton-Ariton/molecule-generation

    Molecular SMILE generation with recurrent neural networks

    Language:Python19117

  • HyTruongSon/MGVAE

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

    Language:Python18323

  • boun-tabi/biochemical-lms-for-drug-design

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

    Language:Jupyter Notebook17442

  • liugangcode/Data-Centric-Transfer

    [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.

    Language:Python17242

  • futianfan/CORE

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

    Language:Python15204

  • YangLing0818/IRDiff

    [ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation

    Language:Python15232
  • paccmann_chemistry

    PaccMann/paccmann_chemistry

    Generative models of chemical data for PaccMann^RL

    Language:Python14768

  • RobertCsordas/molecule_gen

    Implementation of "Learning Deep Generative Models"

    Language:Python13303

  • drigoni/ConditionalCGVAE

    Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design

    Language:Python12502

  • leonardopicchiami/molecular_synthesis_and_reconstruction

    Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction

    Language:Jupyter Notebook12103
  • paccmann_generator

    PaccMann/paccmann_generator

    Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

    Language:Python9557

  • AdrienC21/CCSD

    Combinatorial Complex Score-based Diffusion model using stochastic differential equations

    Language:Python8211

  • ai-med/almgig

    Adversarial Learned Molecular Graph Inference and Generation

    Language:Python8301

  • drigoni/RGCVAE

    RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design

    Language:Python8312

  • atomicarchitects/symphony

    [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation

    Language:Python7324

  • yasminenahal/hitl-al-gomg

    Active learning workflow to train and fine-tune target molecular property predictors with chemist feedback in goal-oriented molecule generation.

    Language:Jupyter Notebook6

  • loryruta/molgena

    An attempt into Molecule Generation

    Language:Python5101