Brandon Anderson

Peter Henderson, Ben Chugg, Brandon Anderson et al.

We introduce a new setting, optimize-and-estimate structured bandits. Here, a policy must select a batch of arms, each characterized by its own context, that would allow it to both maximize reward and maintain an accurate (ideally unbiased) population estimate of the reward. This setting is inherent to many public and private sector applications and often requires handling delayed feedback, small data, and distribution shifts. We demonstrate its importance on real data from the United States Internal Revenue Service (IRS). The IRS performs yearly audits of the tax base. Two of its most important objectives are to identify suspected misreporting and to estimate the "tax gap" -- the global difference between the amount paid and true amount owed. Based on a unique collaboration with the IRS, we cast these two processes as a unified optimize-and-estimate structured bandit. We analyze optimize-and-estimate approaches to the IRS problem and propose a novel mechanism for unbiased population estimation that achieves rewards comparable to baseline approaches. This approach has the potential to improve audit efficacy, while maintaining policy-relevant estimates of the tax gap. This has important social consequences given that the current tax gap is estimated at nearly half a trillion dollars. We suggest that this problem setting is fertile ground for further research and we highlight its interesting challenges. The results of this and related research are currently being incorporated into the continual improvement of the IRS audit selection methods.

Caleb Robinson, Ben Chugg, Brandon Anderson et al.

Concentrated Animal Feeding Operations (CAFOs) pose serious risks to air, water, and public health, but have proven to be challenging to regulate. The U.S. Government Accountability Office notes that a basic challenge is the lack of comprehensive location information on CAFOs. We use the USDA's National Agricultural Imagery Program (NAIP) 1m/pixel aerial imagery to detect poultry CAFOs across the continental United States. We train convolutional neural network (CNN) models to identify individual poultry barns and apply the best performing model to over 42 TB of imagery to create the first national, open-source dataset of poultry CAFOs. We validate the model predictions against held-out validation set on poultry CAFO facility locations from 10 hand-labeled counties in California and demonstrate that this approach has significant potential to fill gaps in environmental monitoring.

Raphael J. L. Townshend, Martin Vögele, Patricia Suriana et al.

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

Lars A. Bratholm, Will Gerrard, Brandon Anderson et al.

The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML strategies to a particular domain, it can be difficult to assess in advance what strategy to adopt within a vast space of possibilities. Here we outline the results of an online community-powered effort to swarm search the space of ML strategies and develop algorithms for predicting atomic-pairwise nuclear magnetic resonance (NMR) properties in molecules. Using an open-source dataset, we worked with Kaggle to design and host a 3-month competition which received 47,800 ML model predictions from 2,700 teams in 84 countries. Within 3 weeks, the Kaggle community produced models with comparable accuracy to our best previously published "in-house" efforts. A meta-ensemble model constructed as a linear combination of the top predictions has a prediction accuracy which exceeds that of any individual model, 7-19x better than our previous state-of-the-art. The results highlight the potential of transformer architectures for predicting quantum mechanical (QM) molecular properties.

Ben Chugg, Brandon Anderson, Seiji Eicher et al.

Much environmental enforcement in the United States has historically relied on either self-reported data or physical, resource-intensive, infrequent inspections. Advances in remote sensing and computer vision, however, have the potential to augment compliance monitoring by detecting early warning signs of noncompliance. We demonstrate a process for rapid identification of significant structural expansion using Planet's 3m/pixel satellite imagery products and focusing on Concentrated Animal Feeding Operations (CAFOs) in the US as a test case. Unpermitted building expansion has been a particular challenge with CAFOs, which pose significant health and environmental risks. Using new hand-labeled dataset of 145,053 images of 1,513 CAFOs, we combine state-of-the-art building segmentation with a likelihood-based change-point detection model to provide a robust signal of building expansion (AUC = 0.86). A major advantage of this approach is that it can work with higher cadence (daily to weekly), but lower resolution (3m/pixel), satellite imagery than previously used in similar environmental settings. It is also highly generalizable and thus provides a near real-time monitoring tool to prioritize enforcement resources in other settings where unpermitted construction poses environmental risk, e.g. zoning, habitat modification, or wetland protection.

Caleb Robinson, Anthony Ortiz, Juan M. Lavista Ferres et al.

Longitudinal studies are vital to understanding dynamic changes of the planet, but labels (e.g., buildings, facilities, roads) are often available only for a single point in time. We propose a general model, Temporal Cluster Matching (TCM), for detecting building changes in time series of remotely sensed imagery when footprint labels are observed only once. The intuition behind the model is that the relationship between spectral values inside and outside of building's footprint will change when a building is constructed (or demolished). For instance, in rural settings, the pre-construction area may look similar to the surrounding environment until the building is constructed. Similarly, in urban settings, the pre-construction areas will look different from the surrounding environment until construction. We further propose a heuristic method for selecting the parameters of our model which allows it to be applied in novel settings without requiring data labeling efforts (to fit the parameters). We apply our model over a dataset of poultry barns from 2016/2017 high-resolution aerial imagery in the Delmarva Peninsula and a dataset of solar farms from a 2020 mosaic of Sentinel 2 imagery in India. Our results show that our model performs as well when fit using the proposed heuristic as it does when fit with labeled data, and further, that supervised versions of our model perform the best among all the baselines we test against. Finally, we show that our proposed approach can act as an effective data augmentation strategy -- it enables researchers to augment existing structure footprint labels along the time dimension and thus use imagery from multiple points in time to train deep learning models. We show that this improves the spatial generalization of such models when evaluated on the same change detection task.

Alexander Bogatskiy, Brandon Anderson, Jan T. Offermann et al.

We present a neural network architecture that is fully equivariant with respect to transformations under the Lorentz group, a fundamental symmetry of space and time in physics. The architecture is based on the theory of the finite-dimensional representations of the Lorentz group and the equivariant nonlinearity involves the tensor product. For classification tasks in particle physics, we demonstrate that such an equivariant architecture leads to drastically simpler models that have relatively few learnable parameters and are much more physically interpretable than leading approaches that use CNNs and point cloud approaches. The competitive performance of the network is demonstrated on a public classification dataset [27] for tagging top quark decays given energy-momenta of jet constituents produced in proton-proton collisions.

Brandon Anderson, Truong-Son Hy, Risi Kondor

We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations, and learning ground state properties of molecules calculated by Density Functional Theory. Some of the key features of our network are that (a) each neuron explicitly corresponds to a subset of atoms; (b) the activation of each neuron is covariant to rotations, ensuring that overall the network is fully rotationally invariant. Furthermore, the non-linearity in our network is based upon tensor products and the Clebsch-Gordan decomposition, allowing the network to operate entirely in Fourier space. Cormorant significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries in the MD-17 dataset, and is competitive with other methods at learning geometric, energetic, electronic, and thermodynamic properties of molecules on the GDB-9 dataset.

Risi Kondor, Hy Truong Son, Horace Pan et al.

Most existing neural networks for learning graphs address permutation invariance by conceiving of the network as a message passing scheme, where each node sums the feature vectors coming from its neighbors. We argue that this imposes a limitation on their representation power, and instead propose a new general architecture for representing objects consisting of a hierarchy of parts, which we call Covariant Compositional Networks (CCNs). Here, covariance means that the activation of each neuron must transform in a specific way under permutations, similarly to steerability in CNNs. We achieve covariance by making each activation transform according to a tensor representation of the permutation group, and derive the corresponding tensor aggregation rules that each neuron must implement. Experiments show that CCNs can outperform competing methods on standard graph learning benchmarks.