arXiv Machine Learning
Jun 9
Active Flow Expansion for Out-of-Distribution Discovery: from Theory to Molecules
arXiv:2606. 08802v1 Announce Type: new Abstract: Standard flow and diffusion pre-training matches the distribution of available data (e.
Why Pool When You Can Flow? Active Learning with GFlowNets
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.
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arXiv Machine Learning
Jul 21
Routing by Reaching: Composition of Pre-trained GFlowNets for Multi-Objective Generation
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 Machine Learning
Jun 10
Synthesizable Molecular Generation via Soft-constrained GFlowNets with Rich Chemical Priors
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 Machine Learning
Aug 4
Refine Drugs, Don't Complete Them: Uniform-Source Discrete Flows for Fragment-Based Drug Discovery
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.
arXiv AI
Jun 16
Proximal Policy Optimization for Amortized Discrete Sampling
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 AI
Jun 2
Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling
arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).
arXiv AI
Aug 6
Interpreting GFlowNets for Drug Discovery: What probes can and cannot show
arXiv:2511. 19264v2 Announce Type: replace-cross Abstract: Generative Flow Networks (GFlowNets) construct molecules through sequential decisions, but their internal policies remain opaque, limiting adoption in drug discovery, where chemists need interpretable rationales for proposed structures.
arXiv AI
Jul 7
Trust-Region Noise Search for Black-Box Alignment of Diffusion and Flow Models
arXiv:2603. 14504v2 Announce Type: replace-cross Abstract: Optimizing the noise samples of diffusion and flow models is an increasingly popular approach to align these models to target rewards at inference time.
arXiv Machine Learning
Jun 26
Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.
arXiv Machine Learning
Aug 4
Fused Bayesian Flow Networks for Dual-Target Molecular Design
arXiv:2608. 01007v1 Announce Type: new Abstract: Dual-target drug design aims to generate 3D molecules that can simultaneously interact with two target proteins, offering a promising route for discovering polypharmacological compounds against complex diseases.
arXiv Machine Learning
Aug 6
Stable GFlowNets with TV Monitoring and Probabilistic Guarantees
arXiv:2605. 01729v2 Announce Type: replace Abstract: Generative Flow Networks (GFlowNets) learn to sample states proportional to an unnormalized reward.
arXiv Machine Learning
Aug 6
GFlowNet Training by Policy Gradients
arXiv:2408. 05885v3 Announce Type: replace Abstract: Generative Flow Networks (GFlowNets) have been shown effective to generate combinatorial objects with desired properties.