yangkevin2 / icml2020-stochastic-iterative-target-augmentation
☆11Updated 4 years ago
Alternatives and similar repositories for icml2020-stochastic-iterative-target-augmentation:
Users that are interested in icml2020-stochastic-iterative-target-augmentation are comparing it to the libraries listed below
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆26Updated last year
- generative model for drug discovery☆58Updated last year
- coming soon☆28Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆45Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- ☆48Updated 2 years ago
- ☆17Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆36Updated 4 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆51Updated 2 years ago
- Implementation of MolSearch paper☆22Updated last year
- The implementation of Modof for Molecule Optimization☆27Updated last year
- Code for 'On Pre-trained Language Models For Antibody'☆32Updated last year
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆36Updated 3 months ago
- ☆37Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Generative model for molecular distance geometry☆38Updated last year
- ☆29Updated 6 months ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆20Updated 4 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Updated 2 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆28Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆13Updated last year
- ☆10Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆37Updated 8 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆37Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆32Updated 2 years ago