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20222024
most citedA 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning

1 citations · 3 across the 4 of their papers we have counts for

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cs.LG20241 cited

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…

cs.LG2024

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…

cs.LG2023

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…

cs.LG2023

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…

cs.LG20221 cited

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…

cs.LG20221 cited

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…