Alternatives and similar repositories for FCD

Users that are interested in FCD are comparing it to the libraries listed below

• insilicomedicine / fcd_torch
  Fréchet ChemNet Distance on PyTorch
  ☆54Updated 6 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated 2 months ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆80Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆145Updated last year
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆81Updated 4 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Updated 3 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆132Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆76Updated 3 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• Dierme / latent-gan
  An implementation of the Latent Gan as discribed in the publication [cite]
  ☆63Updated 4 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆83Updated 5 years ago
• PattanaikL / GeoMol
  ☆165Updated last year
• wenhao-gao / SynNet
  ☆94Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆78Updated 6 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 years ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆144Updated 4 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆167Updated 2 years ago
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆110Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆66Updated 3 years ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 6 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• aamini / chemprop
  Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…
  ☆127Updated 4 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆140Updated 11 months ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆82Updated last year