3 papers
cs.LG2026
Genotype-Conditioned Molecular Generation via Evidence-Grounded Multi-Objective Latent Perturbation in Diffusion Models
Brenda Nogueira, Gisela A. Gonzalez-Montiel, Nitesh V. Chawla +1
Developing effective anticancer therapeutics remains challenging due to tumor heterogeneity and the absence of well-defined molecular targets across cancer subtypes. Generative mod…
cs.LG2026
SPECTRA: Spectral Domain-Aware Graph Generation for Imbalanced Molecular Property Regression
Brenda Nogueira, Gisela A. Gonzalez-Montiel, Meng Jiang +2
Molecular property regression struggles with cases in chemically relevant target ranges that are underrepresented in datasets. Standard average error minimization approaches underp…
cs.AI2025
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel +8
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic a…