arXiv:2603. 10395v2 Announce Type: replace Abstract: Graph generation is a fundamental task with broad applications, such as drug discovery.
Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.
arXiv:2605. 15354v2 Announce Type: replace Abstract: Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability.
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:2609.37555v1 Announce Type: new Abstract: Drug discovery is a costly and high-risk process, where toxicity-related failures remain a major cause of attrition in both preclinical and clinical st...
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. 10127v1 Announce Type: cross Abstract: Evolutionary program search guided by Large Language Models (LLMs) has emerged as a powerful paradigm for automated scientific discovery.
arXiv:2603. 23398v3 Announce Type: replace-cross Abstract: Generative modeling of discrete data, such as graphs, underpins many scientific and industrial applications, including molecular discovery and materials design.