insilicomedicine / fcd_torch
Fréchet ChemNet Distance on PyTorch
☆47Updated 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
- Pose checks for 3D Structure-based Drug Design methods☆80Updated 5 months ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- ☆37Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆137Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆77Updated 4 years ago
- ☆68Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆122Updated 8 months ago
- ☆87Updated 2 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆45Updated 11 months ago
- ☆71Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated last month
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 4 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year
- generative model for drug discovery☆59Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- graph generative model for molecule☆39Updated 5 years ago
- Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)☆77Updated last year
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆52Updated last year
- ☆79Updated last year
- ☆60Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- ☆62Updated 5 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆76Updated 8 months ago
- Novel molecules from a reference shape!☆84Updated last year