# MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design

arXiv: https://arxiv.org/abs/2504.15587 · HTML: https://mlsanity.com/paper/2504.15587/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 19 of its 42 references that are in the map.
- First posted on arXiv 22 Apr 2025.

## Builds on (most cited first, 19 of 19)

- [Model-Agnostic Meta-Learning for Fast Adaptation of Deep Networks](https://mlsanity.com/paper/1703.03400/) (2017)
- [Optimization Methods for Large-Scale Machine Learning](https://mlsanity.com/paper/1606.04838/) (2016)
- [On First-Order Meta-Learning Algorithms](https://mlsanity.com/paper/1803.02999/) (2018)
- [Meta-Learning in Neural Networks: A Survey](https://mlsanity.com/paper/2004.05439/) (2020)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [Conditional Neural Processes](https://mlsanity.com/paper/1807.01613/) (2018)
- [MolGAN: An implicit generative model for small molecular graphs](https://mlsanity.com/paper/1805.11973/) (2018)
- [Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation](https://mlsanity.com/paper/1806.02473/) (2018)
- [Attentive Neural Processes](https://mlsanity.com/paper/1901.05761/) (2019)
- [Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models](https://mlsanity.com/paper/1811.12823/) (2018)
- [Hierarchical Generation of Molecular Graphs using Structural Motifs](https://mlsanity.com/paper/2002.03230/) (2020)
- [Convolutional Conditional Neural Processes](https://mlsanity.com/paper/1910.13556/) (2019)
- [Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models](https://mlsanity.com/paper/1705.10843/) (2017)
- [Meta-Learning Stationary Stochastic Process Prediction with Convolutional Neural Processes](https://mlsanity.com/paper/2007.01332/) (2020)
- [Molecular generative model based on conditional variational autoencoder for de novo molecular design](https://mlsanity.com/paper/1806.05805/) (2018)
- [SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules](https://mlsanity.com/paper/1703.07076/) (2017)
- [BayesFlow: Amortized Bayesian Workflows With Neural Networks](https://mlsanity.com/paper/2306.16015/) (2023)
- [Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery](https://mlsanity.com/paper/2002.06053/) (2020)
- [MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder](https://mlsanity.com/paper/2202.07476/) (2022)

## Built on by (most cited first, 2 of 2)

- [Resolving Node Identifiability in Graph Neural Processes via Laplacian Spectral Encodings](https://mlsanity.com/paper/2511.19037/) (2025)
- [Bridging Distance and Spectral Positional Encodings via Anchor-Based Diffusion Geometry Approximation](https://mlsanity.com/paper/2601.04517/) (2026)

## Abstract (arXiv)

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this challenge, we propose MetaMolGen, a first-order meta-learning-based molecular generator designed for few-shot and property-conditioned molecular generation. MetaMolGen standardizes the distribution of graph motifs by mapping them to a normalized latent space, and employs a lightweight autoregressive sequence model to generate SMILES sequences that faithfully reflect the underlying molecular structure. In addition, it supports conditional generation of molecules with target properties through a learnable property projector integrated into the generative process.Experimental results demonstrate that MetaMolGen consistently generates valid and diverse SMILES sequences under low-data regimes, outperforming conventional baselines. This highlights its advantage in fast adaptation and efficient conditional generation for practical molecular design.