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cs.LG2025
Informing Acquisition Functions via Foundation Models for Molecular Discovery
Qi Chen, Fabio Ramos, Alán Aspuru-Guzik +1
Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidat…
cs.LG2025
Generalization in VAE and Diffusion Models: A Unified Information-Theoretic Analysis
Qi Chen, Jierui Zhu, Florian Shkurti
Despite the empirical success of Diffusion Models (DMs) and Variational Autoencoders (VAEs), their generalization performance remains theoretically underexplored, especially lackin…
cs.LG2025
Multi-Hierarchical Fine-Grained Feature Mapping Driven by Feature Contribution for Molecular Odor Prediction
Hong Xin Xie, Jian De Sun, Fan Fu Xue +3
Molecular odor prediction is the process of using a molecule's structure to predict its smell. While accurate prediction remains challenging, AI models can suggest potential odors.…