Sidhika Balachandar

Sidhika Balachandar, Adrien Poulenard, Congyue Deng et al.

Equivariant networks have been adopted in many 3-D learning areas. Here we identify a fundamental limitation of these networks: their ambiguity to symmetries. Equivariant networks cannot complete symmetry-dependent tasks like segmenting a left-right symmetric object into its left and right sides. We tackle this problem by adding components that resolve symmetry ambiguities while preserving rotational equivariance. We present OAVNN: Orientation Aware Vector Neuron Network, an extension of the Vector Neuron Network. OAVNN is a rotation equivariant network that is robust to planar symmetric inputs. Our network consists of three key components. 1) We introduce an algorithm to calculate symmetry detecting features. 2) We create a symmetry-sensitive orientation aware linear layer. 3) We construct an attention mechanism that relates directional information across points. We evaluate the network using left-right segmentation and find that the network quickly obtains accurate segmentations. We hope this work motivates investigations on the expressivity of equivariant networks on symmetric objects.

Rajiv Movva, Sidhika Balachandar, Kenny Peng et al.

Large language models (LLMs) are dramatically influencing AI research, spurring discussions on what has changed so far and how to shape the field's future. To clarify such questions, we analyze a new dataset of 16,979 LLM-related arXiv papers, focusing on recent trends in 2023 vs. 2018-2022. First, we study disciplinary shifts: LLM research increasingly considers societal impacts, evidenced by 20x growth in LLM submissions to the Computers and Society sub-arXiv. An influx of new authors -- half of all first authors in 2023 -- are entering from non-NLP fields of CS, driving disciplinary expansion. Second, we study industry and academic publishing trends. Surprisingly, industry accounts for a smaller publication share in 2023, largely due to reduced output from Google and other Big Tech companies; universities in Asia are publishing more. Third, we study institutional collaboration: while industry-academic collaborations are common, they tend to focus on the same topics that industry focuses on rather than bridging differences. The most prolific institutions are all US- or China-based, but there is very little cross-country collaboration. We discuss implications around (1) how to support the influx of new authors, (2) how industry trends may affect academics, and (3) possible effects of (the lack of) collaboration.

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 .

Sidhika Balachandar, Nikhil Garg, Emma Pierson

Machine learning models are often trained to predict the outcome resulting from a human decision. For example, if a doctor decides to test a patient for disease, will the patient test positive? A challenge is that historical decision-making determines whether the outcome is observed: we only observe test outcomes for patients doctors historically tested. Untested patients, for whom outcomes are unobserved, may differ from tested patients along observed and unobserved dimensions. We propose a Bayesian model class which captures this setting. The purpose of the model is to accurately estimate risk for both tested and untested patients. Estimating this model is challenging due to the wide range of possibilities for untested patients. To address this, we propose two domain constraints which are plausible in health settings: a prevalence constraint, where the overall disease prevalence is known, and an expertise constraint, where the human decision-maker deviates from purely risk-based decision-making only along a constrained feature set. We show theoretically and on synthetic data that domain constraints improve parameter inference. We apply our model to a case study of cancer risk prediction, showing that the model's inferred risk predicts cancer diagnoses, its inferred testing policy captures known public health policies, and it can identify suboptimalities in test allocation. Though our case study is in healthcare, our analysis reveals a general class of domain constraints which can improve model estimation in many settings.

Sidhika Balachandar, Shuvom Sadhuka, Bonnie Berger et al.

Graph neural networks (GNNs) are widely used in urban spatiotemporal forecasting, such as predicting infrastructure problems. In this setting, government officials wish to know in which neighborhoods incidents like potholes or rodent issues occur. The true state of incidents (e.g., street conditions) for each neighborhood is observed via government inspection ratings. However, these ratings are only conducted for a sparse set of neighborhoods and incident types. We also observe the state of incidents via crowdsourced reports, which are more densely observed but may be biased due to heterogeneous reporting behavior. First, for such settings, we propose a multiview, multioutput GNN-based model that uses both unbiased rating data and biased reporting data to predict the true latent state of incidents. Second, we investigate a case study of New York City urban incidents and collect, standardize, and make publicly available a dataset of 9,615,863 crowdsourced reports and 1,041,415 government inspection ratings over 3 years and across 139 types of incidents. Finally, we show on both real and semi-synthetic data that our model can better predict the latent state compared to models that use only reporting data or models that use only rating data, especially when rating data is sparse and reports are predictive of ratings. We also quantify demographic biases in crowdsourced reporting, e.g., higher-income neighborhoods report problems at higher rates. Our analysis showcases a widely applicable approach for latent state prediction using heterogeneous, sparse, and biased data.