Alternatives and similar repositories for dl4chem-geometry

Users that are interested in dl4chem-geometry are comparing it to the libraries listed below

• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆36Updated 2 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated last year
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated 2 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 5 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 6 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆46Updated 4 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated last year
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated last year
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• IBM / QMO
  Code and data for QMO https://arxiv.org/abs/2011.01921
  ☆35Updated 3 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆140Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• drorlab / DIPS
  Database of Interacting Protein Structures (DIPS)
  ☆101Updated last year
• yangkevin2 / coronavirus_data
  ☆81Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 5 years ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 7 years ago