arXiv:2608. 13256v1 Announce Type: cross Abstract: As biomedical research increasingly relies on data-intensive tools, the quality and utility of datasets are critical.
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.
The paper introduces StyleGANCA, a lightweight neural cellular automata (NCA) based generative adversarial network designed for medical image synthesis. By combining a StyleGAN-inspired mapping network with adaptive style modulation in a multi-scale NCA framework, the model achieves high-quality image generation with far fewer parameters than existing adversarial, variational, diffusion, and NCA baselines. Experiments on BloodMNIST and PathMNIST show competitive FID and KID scores, and the synthetic images preserve class-specific information, effectively supporting downstream multi-class classifier training.
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: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:2606. 17127v1 Announce Type: cross Abstract: Antimicrobial resistance causes to over a million deaths annually.
arXiv:2602. 03300v2 Announce Type: replace-cross Abstract: In this work, we aim to develop effective data synthesis techniques that autonomously synthesize multimodal training data for enhancing MLLMs in solving complex real-world tasks.
arXiv:2608.29054v1 Announce Type: new Abstract: Graph Neural Networks (GNNs) have emerged as a cornerstone for representing complex relational dependencies in diverse multimedia tasks, particularly i...
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:2603. 10395v2 Announce Type: replace Abstract: Graph generation is a fundamental task with broad applications, such as drug discovery.
arXiv:2608.30636v1 Announce Type: new Abstract: Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery. Many machine learning mode...
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.