General science

Heatwaves are projected to increase in frequency and severity with global warming. Improved warning systems would help reduce the associated loss of lives, wildfires, power disruptions, and reduction in crop yields. In this work, we explore the potential for deep learning systems trained on historical data to forecast extreme heat on short, medium and subseasonal time scales. To this purpose,...

The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and sampling in the eigenbasis of electronic structure Hamiltonians has either focused on modeling finite-sized systems, or has required a large number of plane wave basis functions. In this work, we extend methods for...

Self-supervised methods have shown tremendous success in the field of computer vision, including subfields like remote sensing and medical imaging. Most popular contrastive-loss based methods like SimCLR, MoCo, MoCo-v2 use multiple views of the same image by applying contrived augmentations on the image to create positive pairs and contrast them with negative examples. Although these techniques...

Reconstructing force fields (FFs) from atomistic simulation data is a challenge since accurate data can be highly expensive. Here, machine learning (ML) models can help to be data economic as they can be successfully constrained using the underlying symmetry and conservation laws of physics. However, so far, every descriptor newly proposed for an ML model has required a cumbersome and...