5 papers
On the Design Space of Discrete Diffusion Online Adaptation for Molecular Optimization
Trevor Chen, Ariel Dai, Jason Yang +8
Molecular optimization often starts from a pretrained generative model that captures a broad prior over valid molecular structures. At test time, however, the goal is not to sample…
Why Masking Diffusion Works: Condition on the Jump Schedule for Improved Discrete Diffusion
Alan N. Amin, Nate Gruver, Andrew Gordon Wilson
Discrete diffusion models, like continuous diffusion models, generate high-quality samples by gradually undoing noise applied to datapoints with a Markov process. Gradual generatio…
Large Language Models Must Be Taught to Know What They Don't Know
Sanyam Kapoor, Nate Gruver, Manley Roberts +7
When using large language models (LLMs) in high-stakes applications, we need to know when we can trust their predictions. Some works argue that prompting high-performance LLMs is s…
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver, Anuroop Sriram, Andrea Madotto +3
We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to imp…
Bayesian Optimization of Antibodies Informed by a Generative Model of Evolving Sequences
Alan Nawzad Amin, Nate Gruver, Yilun Kuang +6
To build effective therapeutics, biologists iteratively mutate antibody sequences to improve binding and stability. Proposed mutations can be informed by previous measurements or b…