oriondollar / TransVAELinks
A Transformer Based VAE Architecture for De Novo Molecular Design
☆101Updated 3 years ago
Alternatives and similar repositories for TransVAE
Users that are interested in TransVAE are comparing it to the libraries listed below
Sorting:
- Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆67Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆68Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆109Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆46Updated 4 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆21Updated last year
- ☆60Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- MoFlow: an invertible flow model for generating molecular graphs☆146Updated 2 years ago
- generative model for drug discovery☆65Updated 2 months ago
- An implementation of the Latent Gan as discribed in the publication [cite]☆63Updated 4 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆71Updated last year
- ☆162Updated last year
- G-SchNet - a generative model for 3d molecular structures☆143Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆232Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆80Updated last year
- A GFlowNet with a chemical synthesis action space.☆93Updated 8 months ago
- Trained caffe models☆94Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year