# Why Pool When You Can Flow? Active Learning with GFlowNets

arXiv: https://arxiv.org/abs/2509.00704 · HTML: https://mlsanity.com/paper/2509.00704/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 17 of its 35 references that are in the map.
- First posted on arXiv 31 Aug 2025.

## Builds on (most cited first, 17 of 17)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Densely Connected Convolutional Networks](https://mlsanity.com/paper/1608.06993/) (2016)
- [Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning](https://mlsanity.com/paper/1506.02142/) (2015)
- [Generalized Cross Entropy Loss for Training Deep Neural Networks with Noisy Labels](https://mlsanity.com/paper/1805.07836/) (2018)
- [Empirical Evaluation of Rectified Activations in Convolutional Network](https://mlsanity.com/paper/1505.00853/) (2015)
- [Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation](https://mlsanity.com/paper/2106.04399/) (2021)
- [GFlowNet Foundations](https://mlsanity.com/paper/2111.09266/) (2021)
- [Trajectory balance: Improved credit assignment in GFlowNets](https://mlsanity.com/paper/2201.13259/) (2022)
- [Large-Scale Chemical Language Representations Capture Molecular Structure and Properties](https://mlsanity.com/paper/2106.09553/) (2021)
- [How Does Mixup Help With Robustness and Generalization?](https://mlsanity.com/paper/2010.04819/) (2020)
- [Biological Sequence Design with GFlowNets](https://mlsanity.com/paper/2203.04115/) (2022)
- [Amortizing intractable inference in diffusion models for vision, language, and control](https://mlsanity.com/paper/2405.20971/) (2024)
- [Drug Discovery with Dynamic Goal-aware Fragments](https://mlsanity.com/paper/2310.00841/) (2023)
- [Generative Active Learning for the Search of Small-molecule Protein Binders](https://mlsanity.com/paper/2405.01616/) (2024)
- [GFlowNet Pretraining with Inexpensive Rewards](https://mlsanity.com/paper/2409.09702/) (2024)
- [A Joint Reconstruction-Triplet Loss Autoencoder Approach Towards Unseen Attack Detection in IoV Networks](https://mlsanity.com/paper/2505.21703/) (2025)
- [BatchGFN: Generative Flow Networks for Batch Active Learning](https://mlsanity.com/paper/2306.15058/) (2023)

## Abstract (arXiv)

The scalability of pool-based active learning is limited by the computational cost of evaluating large unlabeled datasets, a challenge that is particularly acute in virtual screening for drug discovery. While active learning strategies such as Bayesian Active Learning by Disagreement (BALD) prioritize informative samples, it remains computationally intensive when scaled to libraries containing billions samples. In this work, we introduce BALD-GFlowNet, a generative active learning framework that circumvents this issue. Our method leverages Generative Flow Networks (GFlowNets) to directly sample objects in proportion to the BALD reward. By replacing traditional pool-based acquisition with generative sampling, BALD-GFlowNet achieves scalability that is independent of the size of the unlabeled pool. In our virtual screening experiment, we show that BALD-GFlowNet achieves a performance comparable to that of standard BALD baseline while generating more structurally diverse molecules, offering a promising direction for efficient and scalable molecular discovery.