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Probabilistic Methods · Variational Inference

Brooks(Ruijia) Niu, Dongxia Wu, Kai Kim, Yian Ma, Duncan Watson-Parris, Rose Yu

Multi-fidelity surrogate modeling aims to learn an accurate surrogate at the highest fidelity level by combining data from multiple sources. Traditional methods relying on Gaussian processes can hardly scale to high-dimensional data. Deep learning approaches utilize neural network based encoders and decoders to improve scalability. These approaches share encoded representations across fidelities without including corresponding decoder parameters. This hinders inference performance, especially in out-of-distribution scenarios when the highest fidelity data has limited domain coverage. To address these limitations, we propose Multi-fidelity Residual Neural Processes (MFRNP), a novel multi-fidelity surrogate modeling framework. MFRNP explicitly models the residual between the aggregated output from lower fidelities and ground truth at the highest fidelity. The aggregation introduces decoders into the information sharing step and optimizes lower fidelity decoders to accurately capture both in-fidelity and cross-fidelity information. We show that MFRNP significantly outperforms state-of-the-art in learning partial differential equations and a real-world climate modeling task. Our code is published at: https://github.com/Rose-STL-Lab/MFRNP

Social Aspects · Fairness, Equity, Justice and Safety

Vincent Conitzer, Rachel Freedman, Jobstq Heitzig, Wesley H. Holliday, Bob Jacobs, Nathan Lambert, Milan Mosse, Eric Pacuit, Stuart Russell, Hailey Schoelkopf 等

Foundation models such as GPT-4 are fine-tuned to avoid unsafe or otherwise problematic behavior, such as helping to commit crimes or producing racist text. One approach to fine-tuning, called reinforcement learning from human feedback, learns from humans’ expressed preferences over multiple outputs. Another approach is constitutional AI, in which the input from humans is a list of high-level principles. But how do we deal with potentially diverging input from humans? How can we aggregate the input into consistent data about “collective” preferences or otherwise use it to make collective choices about model behavior? In this paper, we argue that the field of social choice is well positioned to address these questions, and we discuss ways forward for this agenda, drawing on discussions in a recent workshop on Social Choice for AI Ethics and Safety held in Berkeley, CA, USA in December 2023.

Deep Learning · Graph Neural Networks

Alexandre Duval, Victor Schmidt, Santiago Miret, Yoshua Bengio, Alex Hernandez-Garcia, David Rolnick

Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis. To reduce the energy spent on such activities, we must quickly discover more efficient catalysts to drive electrochemical reactions. Machine learning (ML) holds the potential to efficiently model materials properties from large amounts of data, accelerating electrocatalyst design. The Open Catalyst Project OC20 dataset was constructed to that end. However, ML models trained on OC20 are still neither scalable nor accurate enough for practical applications. In this paper, we propose task-specific innovations applicable to most architectures, enhancing both computational efficiency and accuracy. This includes improvements in (1) the graph creation step, (2) atom representations, (3) the energy prediction head, and (4) the force prediction head. We describe these contributions, referred to as PhAST, and evaluate them thoroughly on multiple architectures. Overall, PhAST improves energy MAE by 4 to 42% while dividing compute time by 3 to 8× depending on the targeted task/model. PhAST also enables CPU training, leading to 40× speedups in highly parallelized settings. Python package: https://phast.readthedocs.io.

Applications · Physics

Langwen Huang, Lukas Gianinazzi, Yuejiang Yu, Peter Dueben, Torsten Hoefler

The generation of initial conditions via accurate data assimilation is crucial for weather forecasting and climate modeling. We propose DiffDA as a denoising diffusion model capable of assimilating atmospheric variables using predicted states and sparse observations. Acknowledging the similarity between a weather forecast model and a denoising diffusion model dedicated to weather applications, we adapt the pretrained GraphCast neural network as the backbone of the diffusion model. Through experiments based on simulated observations from the ERA5 reanalysis dataset, our method can produce assimilated global atmospheric data consistent with observations at 0.25$^\circ$ ($\approx$30km) resolution globally. This marks the highest resolution achieved by ML data assimilation models. The experiments also show that the initial conditions assimilated from sparse observations (less than 0.96% of gridded data) and 48-hour forecast can be used for forecast models with a loss of lead time of at most 24 hours compared to initial conditions from state-of-the-art data assimilation in ERA5. This enables the application of the method to real-world applications, such as creating reanalysis datasets with autoregressive data assimilation.

Deep Learning · Other Representation Learning

Hyomin Kim, Yunhui Jang, Jaeho Lee, Sungsoo Ahn

In this paper, we study hybrid neural representations for spherical data, a domain of increasing relevance in scientific research. In particular, our work focuses on weather and climate data as well as cosmic microwave background (CMB) data. Although previous studies have delved into coordinate-based neural representations for spherical signals, they often fail to capture the intricate details of highly nonlinear signals. To address this limitation, we introduce a novel approach named Hybrid Neural Representations for Spherical data (HNeR-S). Our main idea is to use spherical feature-grids to obtain positional features which are combined with a multi-layer perceptron to predict the target signal. We consider feature-grids with equirectangular and hierarchical equal area isolatitude pixelization structures that align with weather data and CMB data, respectively. We extensively verify the effectiveness of our HNeR-S for regression, super-resolution, temporal interpolation, and compression tasks.

Deep Learning · Sequential Models, Time series

Yair Schiff, Zhong Yi Wan, Jeffrey Parker, Stephan Hoyer, Volodymyr Kuleshov, Fei Sha, Leonardo Zepeda-Nunez

Learning dynamics from dissipative chaotic systems is notoriously difficult due to their inherent instability, as formalized by their positive Lyapunov exponents, which exponentially amplify errors in the learned dynamics. However, many of these systems exhibit ergodicity and an attractor: a compact and highly complex manifold, to which trajectories converge in finite-time, that supports an invariant measure, i.e., a probability distribution that is invariant under the action of the dynamics, which dictates the long-term statistical behavior of the system. In this work, we leverage this structure to propose a new framework that targets learning the invariant measure as well as the dynamics, in contrast with typical methods that only target the misfit between trajectories, which often leads to divergence as the trajectories' length increases. We use our framework to propose a tractable and sample efficient objective that can be used with any existing learning objectives. Our **Dy**namics **S**table **L**earning by **I**nvariant **M**easure (DySLIM) objective enables model training that achieves better point-wise tracking and long-term statistical accuracy relative to other learning objectives. By targeting the distribution with a scalable regularization term, we hope that this approach can be extended to more complex systems exhibiting slowly-variant distributions, such as weather and climate models. Code to reproduce our experiments is available here: https://github.com/google-research/swirl-dynamics/tree/main/swirl_dynamics/projects/ergodic.

Sumanth Varambally, Yian Ma, Rose Yu

Discovering causal relationships from time series data is significant in fields such as finance, climate science, and neuroscience. However, contemporary techniques rely on the simplifying assumption that data originates from the same causal model, while in practice, data is heterogeneous and can stem from different causal models. In this work, we relax this assumption and perform causal discovery from time series data originating from *a mixture of causal models*. We propose a general variational inference-based framework called MCD to infer the underlying causal models as well as the mixing probability of each sample. Our approach employs an end-to-end training process that maximizes an evidence-lower bound for the data likelihood. We present two variants: MCD-Linear for linear relationships and independent noise, and MCD-Nonlinear for nonlinear causal relationships and history-dependent noise. We demonstrate that our method surpasses state-of-the-art benchmarks in causal discovery tasks through extensive experimentation on synthetic and real-world datasets, particularly when the data emanates from diverse underlying causal graphs. Theoretically, we prove the identifiability of such a model under some mild assumptions. Implementation is available at [https://github.com/Rose-STL-Lab/MCD](https://github.com/Rose-STL-Lab/MCD).

Deep Learning · Generative Models and Autoencoders

David Ruhe, Jonathan Heek, Tim Salimans, Emiel Hoogeboom

Diffusion models have recently been increasingly applied to temporal data such as video, fluid mechanics simulations, or climate data. These methods generally treat subsequent frames equally regarding the amount of noise in the diffusion process. This paper explores Rolling Diffusion: a new approach that uses a sliding window denoising process. It ensures that the diffusion process progressively corrupts through time by assigning more noise to frames that appear later in a sequence, reflecting greater uncertainty about the future as the generation process unfolds. Empirically, we show that when the temporal dynamics are complex, Rolling Diffusion is superior to standard diffusion. In particular, this result is demonstrated in a video prediction task using the Kinetics-600 video dataset and in a chaotic fluid dynamics forecasting experiment.

Deep Learning · Sequential Models, Time series

Carles Balsells-Rodas, Yixin Wang, Yingzhen Li

The identifiability of latent variable models has received increasing attention due to its relevance in interpretability and out-of-distribution generalisation. In this work, we study the identifiability of Switching Dynamical Systems, taking an initial step toward extending identifiability analysis to sequential latent variable models. We first prove the identifiability of Markov Switching Models, which commonly serve as the prior distribution for the continuous latent variables in Switching Dynamical Systems. We present identification conditions for first-order Markov dependency structures, whose transition distribution is parametrised via non-linear Gaussians. We then establish the identifiability of the latent variables and non-linear mappings in Switching Dynamical Systems up to affine transformations, by leveraging identifiability analysis techniques from identifiable deep latent variable models. We finally develop estimation algorithms for identifiable Switching Dynamical Systems. Throughout empirical studies, we demonstrate the practicality of identifiable Switching Dynamical Systems for segmenting high-dimensional time series such as videos, and showcase the use of identifiable Markov Switching Models for regime-dependent causal discovery in climate data.

Applications · Time Series

Weijia Zhang, Chenlong Yin, Hao Liu, Xiaofang Zhou, Hui Xiong

Forecasting of Irregular Multivariate Time Series (IMTS) is critical for numerous areas, such as healthcare, biomechanics, climate science, and astronomy. Despite existing research addressing irregularities in time series through ordinary differential equations, the challenge of modeling correlations between asynchronous IMTS remains underexplored. To bridge this gap, this study proposes Transformable Patching Graph Neural Networks (t-PatchGNN), which transforms each univariate irregular time series into a series of transformable patches encompassing a varying number of observations with uniform temporal resolution. It seamlessly facilitates local semantics capture and inter-time series correlation modeling while avoiding sequence length explosion in aligned IMTS. Building on the aligned patching outcomes, we then present time-adaptive graph neural networks to model dynamic intertime series correlation based on a series of learned time-varying adaptive graphs. We demonstrate the remarkable superiority of t-PatchGNN on a comprehensive IMTS forecasting benchmark we build, which contains four real-world scientific datasets covering healthcare, biomechanics and climate science, and seventeen competitive baselines adapted from relevant research fields.

Applications

Paula Harder, Alex Hernandez-Garcia, Venkatesh Ramesh, Qidong Yang, Prasanna Sattigeri, Daniela Szwarcman, Campbell Watson, David Rolnick

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.

Applications · Time Series

Yogesh Verma, Markus Heinonen, Vikas Garg

Climate and weather prediction traditionally relies on complex numerical simulations of atmospheric physics. Deep learning approaches, such as transformers, have recently challenged the simulation paradigm with complex network forecasts. However, they often act as data-driven black-box models that neglect the underlying physics and lack uncertainty quantification. We address these limitations with ClimODE, a spatiotemporal continuous-time process that implements a key principle of advection from statistical mechanics, namely, weather changes due to a spatial movement of quantities over time. ClimODE models precise weather evolution with value-conserving dynamics, learning global weather transport as a neural flow, which also enables estimating the uncertainty in predictions. Our approach outperforms existing data-driven methods in global and regional forecasting with an order of magnitude smaller parameterization, establishing a new state of the art.

Probabilistic Methods · Structure Learning

Benjie Wang, Joel Jennings, Wenbo Gong

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

Social Aspects

Young-Jae Park, Minseok Seo, Doyi Kim, Hyeri Kim, Sanghoon Choi, Beomkyu Choi, Jeongwon Ryu, Sohee Son, Hae-Gon Jeon, Yeji Choi

In the face of escalating climate changes, typhoon intensities and their ensuing damage have surged. Accurate trajectory prediction is crucial for effective damage control. Traditional physics-based models, while comprehensive, are computationally intensive and rely heavily on the expertise of forecasters. Contemporary data-driven methods often rely on reanalysis data, which can be considered to be the closest to the true representation of weather conditions. However, reanalysis data is not produced in real-time and requires time for adjustment since prediction models are calibrated with observational data. This reanalysis data, such as ERA5, falls short in challenging real-world situations. Optimal preparedness necessitates predictions at least 72 hours in advance, beyond the capabilities of standard physics models. In response to these constraints, we present an approach that harnesses real-time Unified Model (UM) data, sidestepping the limitations of reanalysis data. Our model provides predictions at 6-hour intervals for up to 72 hours in advance and outperforms both state-of-the-art data-driven methods and numerical weather prediction models. In line with our efforts to mitigate adversities inflicted by \rthree{typhoons}, we release our preprocessed \textit{PHYSICS TRACK} dataset, which includes ERA5 reanalysis data, typhoon best-track, and UM forecast data.

Mauricio Tec, Ana Trisovic, Michelle Audirac, Sophie Woodward, Jie Hu, Naeem Khoshnevis, Francesca Dominici

Spatial confounding poses a significant challenge in scientific studies involving spatial data, where unobserved spatial variables can influence both treatment and outcome, possibly leading to spurious associations. To address this problem, we introduce SpaCE: The Spatial Confounding Environment, the first toolkit to provide realistic benchmark datasets and tools for systematically evaluating causal inference methods designed to alleviate spatial confounding. Each dataset includes training data, true counterfactuals, a spatial graph with coordinates, and smoothness and confounding scores characterizing the effect of a missing spatial confounder. It also includes realistic semi-synthetic outcomes and counterfactuals, generated using state-of-the-art machine learning ensembles, following best practices for causal inference benchmarks. The datasets cover real treatment and covariates from diverse domains, including climate, health and social sciences. SpaCE facilitates an automated end-to-end pipeline, simplifying data loading, experimental setup, and evaluating machine learning and causal inference models. The SpaCE project provides several dozens of datasets of diverse sizes and spatial complexity. It is publicly available as a Python package, encouraging community feedback and contributions.

Applications · Time Series

Yogesh Verma, Markus Heinonen, Vikas Garg

Climate and weather prediction traditionally relies on complex numerical simulations of atmospheric physics. Deep learning approaches, such as transformers, have recently challenged the simulation paradigm with complex network forecasts. However, they often act as data-driven black-box models that neglect the underlying physics and lack uncertainty quantification. We address these limitations with ClimODE, a spatiotemporal continuous-time process that implements a key principle of advection from statistical mechanics, namely, weather changes due to a spatial movement of quantities over time. ClimODE models precise weather evolution with value-conserving dynamics, learning global weather transport as a neural flow, which also enables estimating the uncertainty in predictions. Our approach outperforms existing data-driven methods in global and regional forecasting with an order of magnitude smaller parameterization, establishing a new state of the art.

Deep Learning · Sequential Models, Time series

Xihaier Luo, Wei Xu, Balasubramanya T. Nadiga, Yihui Ren, Shinjae Yoo

Reliably reconstructing physical fields from sparse sensor data is a challenge that frequenty arises in many scientific domains. In practice, the process generating the data is often not known to sufficient accuracy. Therefore, there is a growing interest in the deep neural network route to the problem. In this work, we present a novel approach that learns a continuous representation of the field using implicit neural representations (INR). Specifically, after factorizing spatiotemporal variability into spatial and temporal components using the technique of separation of variables, the method learns relevant basis functions from sparsely sampled irregular data points to thus develop a continuous representation of the data. In experimental evaluations, the proposed model outperforms recent INR methods, offering superior reconstruction quality on simulation data from a state of the art climate model and on a second dataset that comprises of ultra-high resolution satellite-based sea surface temperature field. [Website for the Project: Both data and code are accessible.](https://xihaier.github.io/ICLR-2024-MMGN/)

Fudong Lin, Summer Crawford, Kaleb Guillot, Yihe Zhang, Yan Chen, Xu Yuan, Li Chen, Shelby Williams, Robert Minvielle, Xiangming Xiao 等

Precise crop yield prediction provides valuable information for agricultural planning and decision-making processes. However, timely predicting crop yields remains challenging as crop growth is sensitive to growing season weather variation and climate change. In this work, we develop a deep learning-based solution, namely Multi-Modal Spatial-Temporal Vision Transformer (MMST-ViT), for predicting crop yields at the county level across the United States, by considering the effects of short-term meteorological variations during the growing season and the long-term climate change on crops. Specifically, our MMST-ViT consists of a Multi-Modal Transformer, a Spatial Transformer, and a Temporal Transformer. The Multi-Modal Transformer leverages both visual remote sensing data and short-term meteorological data for modeling the effect of growing season weather variations on crop growth. The Spatial Transformer learns the high-resolution spatial dependency among counties for accurate agricultural tracking. The Temporal Transformer captures the long-range temporal dependency for learning the impact of long-term climate change on crops. Meanwhile, we also devise a novel multi-modal contrastive learning technique to pre-train our model without extensive human supervision. Hence, our MMST-ViT captures the impacts of both short-term weather variations and long-term climate change on crops by leveraging both satellite images and meteorological data. We have conducted extensive experiments on over 200 counties in the United States, with the experimental results exhibiting that our MMST-ViT outperforms its counterparts under three performance metrics of interest.

Faizan Farooq Khan, Xiang Li, Andrew J. Temple, Mohamed Elhoseiny

Aquatic species are essential components of the world's ecosystem, and the preservation of aquatic biodiversity is crucial for maintaining proper ecosystem functioning. Unfortunately, increasing anthropogenic pressures such as overfishing, climate change, and coastal development pose significant threats to aquatic biodiversity. To address this challenge, it is necessary to design an automatic aquatic species monitoring systems that can help researchers and policymakers better understand changes in aquatic ecosystems and take appropriate actions to preserve biodiversity. However, the development of such systems is impeded by a lack of large-scale diverse aquatic species datasets. Existing aquatic species recognition datasets generally have a limited number of species, nor do they provide functional trait data, and so have only narrow potential for application. To address the need for generalized systems that can recognize, locate, and predict a wide array of species and their functional traits, we present FishNet, a large-scale diverse dataset containing 94,532 meticulously organized images from 17,357 aquatic species, organized according to aquatic biological taxonomy (order, family, genus, and species). We further build three benchmarks, i.e., fish classification, fish detection, and functional trait prediction, inspired by ecological research needs, to facilitate the development of aquatic species recognition systems, and promote further research in the field of aquatic ecology. Our FishNet dataset has the potential to encourage the development of more accurate and effective tools for the monitoring and protection of aquatic ecosystems, and hence take effective action toward the conservation of our planet's aquatic biodiversity. Our dataset and code will be released at https://fishnet-2023.github.io/.

Yuan Li, Zhi-Hao Lin, David Forsyth, Jia-Bin Huang, Shenlong Wang

Physical simulations produce excellent predictions of weather effects. Neural radiance fields produce SOTA scene models. We describe a novel NeRF-editing procedure that can fuse physical simulations with NeRF models of scenes, producing realistic movies of physical phenomena in those scenes. Our application -- Climate NeRF -- allows people to visualize what climate change outcomes will do to them. ClimateNeRF allows us to render realistic weather effects, including smog, snow, and flood. Results can be controlled with physically meaningful variables like water level. Qualitative and quantitative studies show that our simulated results are significantly more realistic than those from SOTA 2D image editing and SOTA 3D NeRF stylization.