MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models

[PDF] arxiv.org

NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries

EM Nowara, PO Pinheiro, SP Mahajan… - arXiv preprint arXiv …, 2024 - arxiv.org
We present NEBULA, the first latent 3D generative model for scalable generation of large
molecular libraries around a seed compound of interest. Such libraries are crucial for …
相关文章 所有 3 个版本