6 citations · 10 across the 4 of their papers we have counts for
4 papers
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…
Evaluating Scalable Uncertainty Estimation Methods for DNN-Based Molecular Property Prediction
Gabriele Scalia, Colin A. Grambow, Barbara Pernici +2
Advances in deep neural network (DNN) based molecular property prediction have recently led to the development of models of remarkable accuracy and generalization ability, with gra…
Geolocating social media posts for emergency mapping
Barbara Pernici, Chiara Francalanci, Gabriele Scalia +3
The demo will illustrate the features of a webGIS interface to support the rapid mapping activities after a natural disaster, with the goal of providing additional information from…