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General Science

We aim to transform scientific research itself. Many scientific endeavors can benefit from large scale experimentation, data gathering, and machine learning (including deep learning). We aim to accelerate scientific research by applying Google’s computational power and techniques in areas such as drug discovery, biological pathway modeling, microscopy, medical diagnostics, material science, and agriculture. We collaborate closely with world-class research partners to help solve important problems with large scientific or humanitarian benefit.

Recent Publications

Preview abstract This is an invited OFC 2024 conference workshop talk regarding a new type of lower-power datacenter optics design choice: linear pluggable optics. In this talk I will discuss the fundamental performance constraints facing linear pluggable optics and their implications on DCN and ML use cases View details
A scalable system to measure contrail formation on a per-flight basis
Erica Brand
Sebastian Eastham
Carl Elkin
Thomas Dean
Zebediah Engberg
Ulrike Hager
Joe Ng
Dinesh Sanekommu
Tharun Sankar
Marc Shapiro
Environmental Research Communications (2024)
Preview abstract In this work we describe a scalable, automated system to determine from satellite data whether a given flight has made a persistent contrail. The system works by comparing flight segments to contrails detected by a computer vision algorithm running on images from the GOES-16 Advanced Baseline Imager. We develop a `flight matching' algorithm and use it to label each flight segment as a `match' or `non-match'. We perform this analysis on 1.6 million flight segments and compare these labels to existing contrail prediction methods based on weather forecast data. The result is an analysis of which flights make persistent contrails several orders of magnitude larger than any previous work. We find that current contrail prediction models fail to correctly predict whether we will match a contrail in many cases. View details
Preview abstract Floods are one of the most common natural disasters, with a disproportionate impact in developing countries that often lack dense streamflow gauge networks. Accurate and timely warnings are critical for mitigating flood risks, but hydrological simulation models typically must be calibrated to long data records in each watershed. Here we show that AI-based forecasting achieves reliability in predicting extreme riverine events in ungauged watersheds at up to a 5-day lead time that is similar to or better than the reliability of nowcasts (0-day lead time) from a current state of the art global modeling system (the Copernicus Emergency Management Service Global Flood Awareness System). Additionally, we achieve accuracies over 5-year return period events that are similar to or better than current accuracies over 1-year return period events. This means that AI can provide flood warnings earlier and over larger and more impactful events in ungauged basins. The model developed in this paper was incorporated into an operational early warning system that produces publicly available (free and open) forecasts in real time in over 80 countries. This work highlights a need for increasing the availability of hydrological data to continue to improve global access to reliable flood warnings. View details
Ewald-Based Long-Range Message Passing for Molecular Graphs
Arthur Kosmala
Nicholas Gao
Stephan Günnemann
International Conference on Machine Learning (ICML) (2023)
Preview abstract Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). We observe robust improvements in energy mean absolute errors across all models and datasets, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground truth energy. View details
Preview abstract Generative AI models, including large language models and multimodal models that include text and other media, are on the cusp of transforming many aspects of modern life, including entertainment, education, civic life, the arts, and a range of professions. There is potential for Generative AI to have a substantive impact on the methods and pace of discovery for a range of scientific disciplines. We interviewed twenty scientists from a range of fields (including the physical, life, and social sciences) to gain insight into whether or how Generative AI technologies might add value to the practice of their respective disciplines, including not only ways in which AI might accelerate scientific discovery (i.e., research), but also other aspects of their profession, including the education of future scholars and the communication of scientific findings. In addition to identifying opportunities for Generative AI to augment scientists’ current practices, we also asked participants to reflect on concerns about AI. These findings can help guide the responsible development of models and interfaces for scientific education, inquiry, and communication. View details
Global extreme heat forecasting using neural weather models
Amy McGovern
Jason Hickey
Artificial Intelligence for the Earth Systems, vol. 2 (2023), e220035
Preview abstract 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, we train a set of neural weather models (NWMs) with convolutional architectures to forecast surface temperature anomalies globally, 1 to 28 days ahead, at ~200-km resolution and on the cubed sphere. The NWMs are trained using the ERA5 reanalysis product and a set of candidate loss functions, including the mean-square error and exponential losses targeting extremes. We find that training models to minimize custom losses tailored to emphasize extremes leads to significant skill improvements in the heatwave prediction task, relative to NWMs trained on the mean-square-error loss. This improvement is accomplished with almost no skill reduction in the general temperature prediction task, and it can be efficiently realized through transfer learning, by retraining NWMs with the custom losses for a few epochs. In addition, we find that the use of a symmetric exponential loss reduces the smoothing of NWM forecasts with lead time. Our best NWM is able to outperform persistence in a regressive sense for all lead times and temperature anomaly thresholds considered, and shows positive regressive skill relative to the ECMWF subseasonal-to-seasonal control forecast after 2 weeks. View details