arXiv:2602. 21565v3 Announce Type: replace Abstract: Generative Flow Networks (GFlowNets) learn to sample diverse candidates in proportion to a reward function, making them well-suited for scientific discovery, where exploring multiple promising solutions is crucial.
arXiv:2602. 04119v2 Announce Type: replace Abstract: The application of generative models for experimental drug discovery campaigns is severely limited by the difficulty of designing molecules de novo that can be synthesized in practice.
arXiv:2408. 05885v3 Announce Type: replace Abstract: Generative Flow Networks (GFlowNets) have been shown effective to generate combinatorial objects with desired properties.
arXiv:2509. 00704v2 Announce Type: replace Abstract: 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.
arXiv:2606. 15793v1 Announce Type: cross Abstract: This paper explores policy gradient algorithms for training stochastic policies to sample from structured discrete probability distributions under the Generative Flow Network (GFlowNet) framework.
arXiv:2607. 19083v1 Announce Type: new Abstract: Equivariant graph neural networks provide a powerful modeling language for three-dimensional scientific data, but their reuse is often limited by implementations tied to specific tasks, outputs, and training regimes.
arXiv:2410. 02596v2 Announce Type: replace-cross Abstract: Generative Flow Networks (GFlowNets) are a novel class of generative models designed to sample from unnormalized distributions and have found applications in various important tasks, attracting great research interest in their training algorithms.
arXiv:2605. 01729v2 Announce Type: replace Abstract: Generative Flow Networks (GFlowNets) learn to sample states proportional to an unnormalized reward.
arXiv:2509. 26405v2 Announce Type: replace Abstract: We introduce InVirtuoGen, a discrete flow generative model for fragmented SMILES for de novo and fragment-constrained generation, and target-property/lead optimization of small molecules.
The paper introduces a new learning objective called trajectory balance for Generative Flow Networks (GFlowNets), aiming to improve credit assignment across long action sequences. It demonstrates that minimizing this objective yields a policy that samples exactly from the target distribution. Experiments on four domains show that trajectory balance enhances convergence, sample diversity, and robustness to long sequences and large action spaces.
arXiv:2606. 06272v1 Announce Type: new Abstract: Generative Flow Networks (GFlowNets) are a framework for sampling structured objects via stochastic trajectories in a directed graph.
arXiv:2606. 08802v1 Announce Type: new Abstract: Standard flow and diffusion pre-training matches the distribution of available data (e.
arXiv:2608. 12084v1 Announce Type: new Abstract: We consider the setting of Normalizing flows with approximate inverses, an established paradigm spanning both full-dimensional ($d=D$) and bottleneck ($d<D$) settings, and group these models under the term flow autoencoders.