Hierarchical Generation of Molecular Graphs using Structural Motifs
Authors: Wengong Jin, Dr.Regina Barzilay, Tommi Jaakkola
ICML 2020 | Conference PDF | Archive PDF | Plain Text | LLM Run Details
| Reproducibility Variable | Result | LLM Response |
|---|---|---|
| Research Type | Experimental | We evaluate our model on multiple molecule generation tasks, including polymers, and show that our model significantly outperforms previous state-of-the-art baselines. ... The proposed model is evaluated on various tasks ranging from polymer generative modeling to graph translation for molecule property optimization. ... Our method (Hier VAE) significantly outperforms all previous methods in terms of reconstruction accuracy (79.9% vs 58.5%). |
| Researcher Affiliation | Academia | Wengong Jin 1 Regina Barzilay 1 Tommi Jaakkola 1 1MIT CSAIL. Correspondence to: Wengong Jin <wengong@csail.mit.edu>. |
| Pseudocode | No | The paper describes the architecture and processes in prose but does not include any pseudocode or algorithm blocks. |
| Open Source Code | Yes | 1https://github.com/wengong-jin/hgraph2graph |
| Open Datasets | Yes | Our method is evaluated on the polymer dataset from St. John et al. (2019), which contains 86K polymers in total (after removing duplicates). The dataset is divided into 76K, 5K and 5K for training, validation and testing. |
| Dataset Splits | Yes | The dataset is divided into 76K, 5K and 5K for training, validation and testing. |
| Hardware Specification | No | The paper does not provide specific hardware details (e.g., GPU/CPU models, memory) used for running its experiments. |
| Software Dependencies | No | The paper does not list specific software dependencies with version numbers (e.g., Python, PyTorch, CUDA versions). |
| Experiment Setup | No | The paper describes the model architecture and training objective (ELBO, teacher forcing) but does not explicitly provide concrete hyperparameter values (e.g., learning rate, batch size, number of epochs, specific optimizer settings) for the experimental setup. |