# Data-Efficient Molecular Generation with Hierarchical Textual Inversion

arXiv: https://arxiv.org/abs/2405.02845 · HTML: https://mlsanity.com/paper/2405.02845/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Builds on 51 of its 76 references that are in the map.
- First posted on arXiv 5 May 2024.

## Builds on (most cited first, 30 of 51)

- [High-Resolution Image Synthesis with Latent Diffusion Models](https://mlsanity.com/paper/2112.10752/) (2021)
- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Exploring the Limits of Transfer Learning with a Unified Text-to-Text Transformer](https://mlsanity.com/paper/1910.10683/) (2019)
- [LLaMA: Open and Efficient Foundation Language Models](https://mlsanity.com/paper/2302.13971/) (2023)
- [Photorealistic Text-to-Image Diffusion Models with Deep Language Understanding](https://mlsanity.com/paper/2205.11487/) (2022)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Zero-Shot Text-to-Image Generation](https://mlsanity.com/paper/2102.12092/) (2021)
- [FlashAttention: Fast and Memory-Efficient Exact Attention with IO-Awareness](https://mlsanity.com/paper/2205.14135/) (2022)
- [DreamBooth: Fine Tuning Text-to-Image Diffusion Models for Subject-Driven Generation](https://mlsanity.com/paper/2208.12242/) (2022)
- [An Image is Worth One Word: Personalizing Text-to-Image Generation using Textual Inversion](https://mlsanity.com/paper/2208.01618/) (2022)
- [Make-A-Video: Text-to-Video Generation without Text-Video Data](https://mlsanity.com/paper/2209.14792/) (2022)
- [Graph Contrastive Learning with Augmentations](https://mlsanity.com/paper/2010.13902/) (2020)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [Equivariant Diffusion for Molecule Generation in 3D](https://mlsanity.com/paper/2203.17003/) (2022)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [DiGress: Discrete Denoising diffusion for graph generation](https://mlsanity.com/paper/2209.14734/) (2022)
- [ELITE: Encoding Visual Concepts into Textual Embeddings for Customized Text-to-Image Generation](https://mlsanity.com/paper/2302.13848/) (2023)
- [GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation](https://mlsanity.com/paper/2001.09382/) (2020)
- [GuacaMol: Benchmarking Models for De Novo Molecular Design](https://mlsanity.com/paper/1811.09621/) (2018)
- [Grammar Variational Autoencoder](https://mlsanity.com/paper/1703.01925/) (2017)
- [Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations](https://mlsanity.com/paper/2202.02514/) (2022)
- [Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models](https://mlsanity.com/paper/1811.12823/) (2018)
- [Permutation Invariant Graph Generation via Score-Based Generative Modeling](https://mlsanity.com/paper/2003.00638/) (2020)
- [Hierarchical Generation of Molecular Graphs using Structural Motifs](https://mlsanity.com/paper/2002.03230/) (2020)
- [Fr'echet ChemNet Distance: A metric for generative models for molecules in drug discovery](https://mlsanity.com/paper/1803.09518/) (2018)
- [Constrained Graph Variational Autoencoders for Molecule Design](https://mlsanity.com/paper/1805.09076/) (2018)
- [MoFlow: An Invertible Flow Model for Generating Molecular Graphs](https://mlsanity.com/paper/2006.10137/) (2020)
- [GraphDF: A Discrete Flow Model for Molecular Graph Generation](https://mlsanity.com/paper/2102.01189/) (2021)
- [Translation between Molecules and Natural Language](https://mlsanity.com/paper/2204.11817/) (2022)
- [Video Probabilistic Diffusion Models in Projected Latent Space](https://mlsanity.com/paper/2302.07685/) (2023)

## Built on by (most cited first, 3 of 3)

- [Learning Flexible Forward Trajectories for Masked Molecular Diffusion](https://mlsanity.com/paper/2505.16790/) (2025)
- [How to Make Large Language Models Generate 100% Valid Molecules?](https://mlsanity.com/paper/2509.23099/) (2025)
- [Training Text-to-Molecule Models with Context-Aware Tokenization](https://mlsanity.com/paper/2509.04476/) (2025)

## Abstract (arXiv)

Developing an effective molecular generation framework even with a limited number of molecules is often important for its practical deployment, e.g., drug discovery, since acquiring task-related molecular data requires expensive and time-consuming experimental costs. To tackle this issue, we introduce Hierarchical textual Inversion for Molecular generation (HI-Mol), a novel data-efficient molecular generation method. HI-Mol is inspired by the importance of hierarchical information, e.g., both coarse- and fine-grained features, in understanding the molecule distribution. We propose to use multi-level embeddings to reflect such hierarchical features based on the adoption of the recent textual inversion technique in the visual domain, which achieves data-efficient image generation. Compared to the conventional textual inversion method in the image domain using a single-level token embedding, our multi-level token embeddings allow the model to effectively learn the underlying low-shot molecule distribution. We then generate molecules based on the interpolation of the multi-level token embeddings. Extensive experiments demonstrate the superiority of HI-Mol with notable data-efficiency. For instance, on QM9, HI-Mol outperforms the prior state-of-the-art method with 50x less training data. We also show the effectiveness of molecules generated by HI-Mol in low-shot molecular property prediction.