insilicomedicine / fcd_torchLinks
Fréchet ChemNet Distance on PyTorch
☆53Updated 6 years ago
Alternatives and similar repositories for fcd_torch
Users that are interested in fcd_torch are comparing it to the libraries listed below
Sorting:
- ☆76Updated 3 years ago
- ☆93Updated 2 years ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- ☆69Updated 3 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- Recursion's molecular foundation model☆63Updated 5 months ago
- ☆39Updated 5 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 4 years ago
- Fréchet ChemNet Distance: A quality measure for generative models for molecules☆85Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- ☆31Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 8 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆103Updated 11 months ago
- generative model for drug discovery☆64Updated 3 weeks ago
- Integrated physics-based and ligand-based modeling.☆66Updated 3 weeks ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- ☆28Updated 3 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆51Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Trained caffe models☆95Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 2 months ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago