3 papers
cs.LG2025
Training Dynamics of Learning 3D-Rotational Equivariance
Max W. Shen, Ewa Nowara, Michael Maser +1
While data augmentation is widely used to train symmetry-agnostic models, it remains unclear how quickly and effectively they learn to respect symmetries. We investigate this by de…
cs.LG2025
Do we need equivariant models for molecule generation?
Ewa M. Nowara, Joshua Rackers, Patricia Suriana +4
Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that expl…
cs.LG2024
NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries
Ewa M. Nowara, Pedro O. Pinheiro, Sai Pooja Mahajan +4
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 scie…