Alternatives and similar repositories for vde_metadynamics

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

• gicsaw / ARAE_SMILES
  ☆25Updated 5 years ago
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆75Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Updated 2 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆91Updated 4 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆49Updated 3 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆78Updated 6 years ago
• 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
• learningmatter-mit / Coarse-Graining-Auto-encoders
  ☆21Updated 6 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated last year
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆34Updated 7 months ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• nyu-dl / dl4chem-mgm
  ☆68Updated 3 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated 2 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆81Updated 2 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆28Updated last year
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 5 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 5 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• Genentech / ringer
  RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion
  ☆20Updated last year