Regression Transformer (2023; Nature Machine Intelligence)
☆159Sep 17, 2025Updated 5 months ago
Alternatives and similar repositories for regression-transformer
Users that are interested in regression-transformer are comparing it to the libraries listed below
Sorting:
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆369Sep 18, 2025Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- a multi-property optimization method.☆31Dec 10, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆371Apr 17, 2024Updated last year
- A single model for all your molecular design tasks☆169Sep 17, 2025Updated 5 months ago
- ☆18Apr 11, 2023Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆167Sep 29, 2022Updated 3 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆18Feb 8, 2024Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- DSResSol: A sequence-based solubility predictor created with Dilated Squeeze Excitation Residual Networks☆11May 30, 2024Updated last year
- ☆10May 17, 2021Updated 4 years ago
- Inpainting protein sequence and structure☆12Nov 10, 2023Updated 2 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Nov 11, 2023Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆133Aug 13, 2024Updated last year
- Chemical representation learning paper in Digital Discovery☆63May 22, 2024Updated last year
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- ☆14Apr 16, 2024Updated last year
- ☆15Jul 14, 2025Updated 7 months ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- ☆413Apr 18, 2022Updated 3 years ago
- Fréchet ChemNet Distance on PyTorch☆54Mar 22, 2019Updated 6 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆180Apr 6, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Dec 1, 2024Updated last year
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Repository for MolFormer☆381Sep 17, 2025Updated 5 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Jun 5, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago