457 citations · 514 across the 10 of their papers we have counts for
5 papers · 1 filter
Unified all-atom molecule generation with neural fields
Matthieu Kirchmeyer, Pedro O. Pinheiro, Emma Willett +7
Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBin…
Generalists vs. Specialists: Evaluating LLMs on Highly-Constrained Biophysical Sequence Optimization Tasks
Angelica Chen, Samuel D. Stanton, Frances Ding +6
Although large language models (LLMs) have shown promise in biomolecule optimization problems, they incur heavy computational costs and struggle to satisfy precise constraints. On…
A Pareto-optimal compositional energy-based model for sampling and optimization of protein sequences
Nataša Tagasovska, Nathan C. Frey, Andreas Loukas +9
Deep generative models have emerged as a popular machine learning-based approach for inverse design problems in the life sciences. However, these problems often require sampling ne…
PropertyDAG: Multi-objective Bayesian optimization of partially ordered, mixed-variable properties for biological sequence design
Ji Won Park, Samuel Stanton, Saeed Saremi +6
Bayesian optimization offers a sample-efficient framework for navigating the exploration-exploitation trade-off in the vast design space of biological sequences. Whereas it is poss…
Multi-segment preserving sampling for deep manifold sampler
Daniel Berenberg, Jae Hyeon Lee, Simon Kelow +6
Deep generative modeling for biological sequences presents a unique challenge in reconciling the bias-variance trade-off between explicit biological insight and model flexibility.…