Ella M. Rajaonson
PhD
Co-advised with Alán Aspuru-Guzik
Research Topics
Publications within the group (3)
On the Selectivity of Generative Models in Structure-Based Drug Design / NeurIPS / '26
Introduces SelectBench, a comprehensive benchmark assessing the selectivity of generative structure-based drug design (SBDD) models. Evaluates nine representative models across literature case studies, safety panels, and large-scale target pairs to quantify off-target discrimination.
Ella Miray Rajaonson, Jungyoon Lee, William Chau, Alan Aspuru-Guzik, Benjamin Sanchez-Lengeling, Dominique Beaini, Kirill Neklyudov, Marta Skreta
CheMixHub: Datasets and benchmarks for chemical mixture property prediction / NeurIPS / '25
Establishes the first unified open-source benchmark suite spanning 11 diverse chemical mixture domains with standardized splitting protocols and deep learning baseline models.
Ella Miray Rajaonson, Mahyar Rajabi Kochi, Luis Martin Mejía Mendoza, Seyed Mohamad Moosavi, Benjamin Sanchez-Lengeling
Does this smell the same? Learning representations of olfactory mixtures using inductive biases / Machine Learning: Science and Technology / '25
Introduces POMMix, incorporating inductive perceptual pooling operations on molecular graphs to predict the non-linear emergent sensory properties of multi-component odorant mixtures.
Gary Tom, Cher Tian Ser, Ella Miray Rajaonson, Stanley Lo, Hyun Suk Park, Brian K. Lee, Benjamin Sanchez-Lengeling