52 citations · 65 across the 10 of their papers we have counts for
10 papers
Fine-Tuning of Continuous-Time Diffusion Models as Entropy-Regularized Control
Masatoshi Uehara, Yulai Zhao, Kevin Black +6
Diffusion models excel at capturing complex data distributions, such as those of natural images and proteins. While diffusion models are trained to represent the distribution in th…
Feedback Efficient Online Fine-Tuning of Diffusion Models
Masatoshi Uehara, Yulai Zhao, Kevin Black +6
Diffusion models excel at modeling complex data distributions, including those of images, proteins, and small molecules. However, in many cases, our goal is to model parts of the d…
Conformalized Deep Splines for Optimal and Efficient Prediction Sets
Nathaniel Diamant, Ehsan Hajiramezanali, Tommaso Biancalani +1
Uncertainty estimation is critical in high-stakes machine learning applications. One effective way to estimate uncertainty is conformal prediction, which can provide predictive inf…
Complex Preferences for Different Convergent Priors in Discrete Graph Diffusion
Alex M. Tseng, Nathaniel Diamant, Tommaso Biancalani +1
Diffusion models have achieved state-of-the-art performance in generating many different kinds of data, including images, text, and videos. Despite their success, there has been li…
Accurate and Efficient Structural Ensemble Generation of Macrocyclic Peptides using Internal Coordinate Diffusion
Colin A. Grambow, Hayley Weir, Nathaniel L. Diamant +3
Macrocyclic peptides are an emerging therapeutic modality, yet computational approaches for accurately sampling their diverse 3D ensembles remain challenging due to their conformat…
GraphGUIDE: interpretable and controllable conditional graph generation with discrete Bernoulli diffusion
Alex M. Tseng, Nathaniel Diamant, Tommaso Biancalani +1
Diffusion models achieve state-of-the-art performance in generating realistic objects and have been successfully applied to images, text, and videos. Recent work has shown that dif…
Improving Graph Generation by Restricting Graph Bandwidth
Nathaniel Diamant, Alex M. Tseng, Kangway V. Chuang +2
Deep graph generative modeling has proven capable of learning the distribution of complex, multi-scale structures characterizing real-world graphs. However, one of the main limitat…
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning
Austin Atsango, Nathaniel L. Diamant, Ziqing Lu +3
Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we prop…
Conditional Diffusion with Less Explicit Guidance via Model Predictive Control
Max W. Shen, Ehsan Hajiramezanali, Gabriele Scalia +4
How much explicit guidance is necessary for conditional diffusion? We consider the problem of conditional sampling using an unconditional diffusion model and limited explicit guida…
Patient Contrastive Learning: a Performant, Expressive, and Practical Approach to ECG Modeling
Nathaniel Diamant, Erik Reinertsen, Steven Song +3
Supervised machine learning applications in health care are often limited due to a scarcity of labeled training data. To mitigate this effect of small sample size, we introduce a p…