Daily Arxiv

This page organizes papers related to artificial intelligence published around the world.
This page is summarized using Google Gemini and is operated on a non-profit basis.
The copyright of the paper belongs to the author and the relevant institution. When sharing, simply cite the source.

Controlled Generation with Equivariant Variational Flow Matching

Created by
  • Haebom

Author

Floor Eijkelboom, Heiko Zimmermann, Sharvaree Vadgama, Erik J Bekkers, Max Welling, Christian A. Naesseth, Jan-Willem van de Meent

Outline

This paper develops a goal for controlled generation within the Variational Flow Matching (VFM) framework. We treat flow matching as a variational inference problem and show that controlled generation can be implemented as a Bayesian inference problem, enabling (1) end-to-end training of conditional generative models or (2) post-conditional control of unconditional models without retraining. Furthermore, we establish conditions for equivariant generation and provide an equivariant formulation of VFM suitable for molecule generation, ensuring invariance to rotation, translation, and permutation. Our results demonstrate excellent performance in both uncontrolled and controlled molecule generation, outperforming state-of-the-art models in both end-to-end training and Bayesian inference settings. By strengthening the connection between flow-based generative modeling and Bayesian inference, this study provides a scalable and principled framework for constraint-based and symmetry-aware generation.

Takeaways, Limitations

Takeaways:
Controlled generation can be implemented through Variational Flow Matching.
Supports both end-to-end training of conditional models and post-hoc control (Bayesian inference) of unconditional models.
Proposal of an isovariant VFM formula specialized for molecule generation.
Achieving SOTA in uncontrolled and controlled molecular generation.
Strengthening the connection between flow-based generative modeling and Bayesian inference.
Limitations:
The specific Limitations is not specified in the paper. (No content in the Abstract)
👍