Geometry Matters: Benchmarking Scientific ML Approaches for Flow Prediction around Complex Geometries

Rapid yet accurate simulations of fluid dynamics around complex geometries is critical in a variety of engineering and scientific applications, including aerodynamics and biomedical flows. However, while scientific machine learning (SciML) has shown promise, most studies are constrained to simple geometries, leaving complex, real-world scenarios underexplored. This study addresses this gap by benchmarking diverse SciML models, including neural operators and vision transformer-based foundation models, for fluid flow prediction over intricate geometries. Using a high-fidelity dataset of steady-state flows across various geometries, we evaluate the impact of geometric representations -- Signed Distance Fields (SDF) and binary masks -- on model accuracy, scalability, and generalization. Central to this effort is the introduction of a novel, unified scoring framework that integrates metrics for global accuracy, boundary layer fidelity, and physical consistency to enable a robust, comparative evaluation of model performance. Our findings demonstrate that foundation models significantly outperform neural operators, particularly in data-limited scenarios, and that SDF representations yield superior results with sufficient training data. Despite these advancements, all models struggle with out-of-distribution generalization, highlighting a critical challenge for future SciML applications. By advancing both evaluation methodologies and modeling capabilities, this work paves the way for robust and scalable ML solutions for fluid dynamics across complex geometries.

STITCH: Surface reconstrucTion using Implicit neural representations with Topology Constraints and persistent Homology

We present STITCH, a novel approach for neural implicit surface reconstruction of a sparse and irregularly spaced point cloud while enforcing topological constraints (such as having a single connected component). We develop a new differentiable framework based on persistent homology to formulate topological loss terms that enforce the prior of a single 2-manifold object. Our method demonstrates excellent performance in preserving the topology of complex 3D geometries, evident through both visual and empirical comparisons. We supplement this with a theoretical analysis, and provably show that optimizing the loss with stochastic (sub)gradient descent leads to convergence and enables reconstructing shapes with a single connected component. Our approach showcases the integration of differentiable topological data analysis tools for implicit surface reconstruction.

Soybean Maturity Prediction using 2D Contour Plots from Drone based Time Series Imagery

Plant breeding programs require assessments of days to maturity for accurate selection and placement of entries in appropriate tests. In the early stages of the breeding pipeline, soybean breeding programs assign relative maturity ratings to experimental varieties that indicate their suitable maturity zones. Traditionally, the estimation of maturity value for breeding varieties has involved breeders manually inspecting fields and assessing maturity value visually. This approach relies heavily on rater judgment, making it subjective and time-consuming. This study aimed to develop a machine-learning model for evaluating soybean maturity using UAV-based time-series imagery. Images were captured at three-day intervals, beginning as the earliest varieties started maturing and continuing until the last varieties fully matured. The data collected for this experiment consisted of 22,043 plots collected across three years (2021 to 2023) and represent relative maturity groups 1.6 - 3.9. We utilized contour plot images extracted from the time-series UAV RGB imagery as input for a neural network model. This contour plot approach encoded the temporal and spatial variation within each plot into a single image. A deep learning model was trained to utilize this contour plot to predict maturity ratings. This model significantly improves accuracy and robustness, achieving up to 85% accuracy. We also evaluate the model's accuracy as we reduce the number of time points, quantifying the trade-off between temporal resolution and maturity prediction. The predictive model offers a scalable, objective, and efficient means of assessing crop maturity, enabling phenomics and ML approaches to reduce the reliance on manual inspection and subjective assessment. This approach enables the automatic prediction of relative maturity ratings in a breeding program, saving time and resources.

FAWAC: Feasibility Informed Advantage Weighted Regression for Persistent Safety in Offline Reinforcement Learning

Safe offline reinforcement learning aims to learn policies that maximize cumulative rewards while adhering to safety constraints, using only offline data for training. A key challenge is balancing safety and performance, particularly when the policy encounters out-of-distribution (OOD) states and actions, which can lead to safety violations or overly conservative behavior during deployment. To address these challenges, we introduce Feasibility Informed Advantage Weighted Actor-Critic (FAWAC), a method that prioritizes persistent safety in constrained Markov decision processes (CMDPs). FAWAC formulates policy optimization with feasibility conditions derived specifically for offline datasets, enabling safe policy updates in non-parametric policy space, followed by projection into parametric space for constrained actor training. By incorporating a cost-advantage term into Advantage Weighted Regression (AWR), FAWAC ensures that the safety constraints are respected while maximizing performance. Additionally, we propose a strategy to address a more challenging class of problems that involves tempting datasets where trajectories are predominantly high-rewarded but unsafe. Empirical evaluations on standard benchmarks demonstrate that FAWAC achieves strong results, effectively balancing safety and performance in learning policies from the static datasets.

Latent Safety-Constrained Policy Approach for Safe Offline Reinforcement Learning

In safe offline reinforcement learning (RL), the objective is to develop a policy that maximizes cumulative rewards while strictly adhering to safety constraints, utilizing only offline data. Traditional methods often face difficulties in balancing these constraints, leading to either diminished performance or increased safety risks. We address these issues with a novel approach that begins by learning a conservatively safe policy through the use of Conditional Variational Autoencoders, which model the latent safety constraints. Subsequently, we frame this as a Constrained Reward-Return Maximization problem, wherein the policy aims to optimize rewards while complying with the inferred latent safety constraints. This is achieved by training an encoder with a reward-Advantage Weighted Regression objective within the latent constraint space. Our methodology is supported by theoretical analysis, including bounds on policy performance and sample complexity. Extensive empirical evaluation on benchmark datasets, including challenging autonomous driving scenarios, demonstrates that our approach not only maintains safety compliance but also excels in cumulative reward optimization, surpassing existing methods. Additional visualizations provide further insights into the effectiveness and underlying mechanisms of our approach.

Incorporating System-level Safety Requirements in Perception Models via Reinforcement Learning

Perception components in autonomous systems are often developed and optimized independently of downstream decision-making and control components, relying on established performance metrics like accuracy, precision, and recall. Traditional loss functions, such as cross-entropy loss and negative log-likelihood, focus on reducing misclassification errors but fail to consider their impact on system-level safety, overlooking the varying severities of system-level failures caused by these errors. To address this limitation, we propose a novel training paradigm that augments the perception component with an understanding of system-level safety objectives. Central to our approach is the translation of system-level safety requirements, formally specified using the rulebook formalism, into safety scores. These scores are then incorporated into the reward function of a reinforcement learning framework for fine-tuning perception models with system-level safety objectives. Simulation results demonstrate that models trained with this approach outperform baseline perception models in terms of system-level safety.

Robust soybean seed yield estimation using high-throughput ground robot videos

We present a novel method for soybean (Glycine max (L.) Merr.) yield estimation leveraging high throughput seed counting via computer vision and deep learning techniques. Traditional methods for collecting yield data are labor-intensive, costly, prone to equipment failures at critical data collection times, and require transportation of equipment across field sites. Computer vision, the field of teaching computers to interpret visual data, allows us to extract detailed yield information directly from images. By treating it as a computer vision task, we report a more efficient alternative, employing a ground robot equipped with fisheye cameras to capture comprehensive videos of soybean plots from which images are extracted in a variety of development programs. These images are processed through the P2PNet-Yield model, a deep learning framework where we combined a Feature Extraction Module (the backbone of the P2PNet-Soy) and a Yield Regression Module to estimate seed yields of soybean plots. Our results are built on three years of yield testing plot data - 8500 in 2021, 2275 in 2022, and 650 in 2023. With these datasets, our approach incorporates several innovations to further improve the accuracy and generalizability of the seed counting and yield estimation architecture, such as the fisheye image correction and data augmentation with random sensor effects. The P2PNet-Yield model achieved a genotype ranking accuracy score of up to 83%. It demonstrates up to a 32% reduction in time to collect yield data as well as costs associated with traditional yield estimation, offering a scalable solution for breeding programs and agricultural productivity enhancement.

FlowBench: A Large Scale Benchmark for Flow Simulation over Complex Geometries

Simulating fluid flow around arbitrary shapes is key to solving various engineering problems. However, simulating flow physics across complex geometries remains numerically challenging and computationally resource-intensive, particularly when using conventional PDE solvers. Machine learning methods offer attractive opportunities to create fast and adaptable PDE solvers. However, benchmark datasets to measure the performance of such methods are scarce, especially for flow physics across complex geometries. We introduce FlowBench, a dataset for neural simulators with over 10K samples, which is currently larger than any publicly available flow physics dataset. FlowBench contains flow simulation data across complex geometries (\textit{parametric vs. non-parametric}), spanning a range of flow conditions (\textit{Reynolds number and Grashoff number}), capturing a diverse array of flow phenomena (\textit{steady vs. transient; forced vs. free convection}), and for both 2D and 3D. FlowBench contains over 10K data samples, with each sample the outcome of a fully resolved, direct numerical simulation using a well-validated simulator framework designed for modeling transport phenomena in complex geometries. For each sample, we include velocity, pressure, and temperature field data at 3 different resolutions and several summary statistics features of engineering relevance (such as coefficients of lift and drag, and Nusselt numbers). %Additionally, we include masks and signed distance fields for each shape. We envision that FlowBench will enable evaluating the interplay between complex geometry, coupled flow phenomena, and data sufficiency on the performance of current, and future, neural PDE solvers. We enumerate several evaluation metrics to help rank order the performance of neural PDE solvers. We benchmark the performance of several baseline methods including FNO, CNO, WNO, and DeepONet.

AgGym: An agricultural biotic stress simulation environment for ultra-precision management planning

Agricultural production requires careful management of inputs such as fungicides, insecticides, and herbicides to ensure a successful crop that is high-yielding, profitable, and of superior seed quality. Current state-of-the-art field crop management relies on coarse-scale crop management strategies, where entire fields are sprayed with pest and disease-controlling chemicals, leading to increased cost and sub-optimal soil and crop management. To overcome these challenges and optimize crop production, we utilize machine learning tools within a virtual field environment to generate localized management plans for farmers to manage biotic threats while maximizing profits. Specifically, we present AgGym, a modular, crop and stress agnostic simulation framework to model the spread of biotic stresses in a field and estimate yield losses with and without chemical treatments. Our validation with real data shows that AgGym can be customized with limited data to simulate yield outcomes under various biotic stress conditions. We further demonstrate that deep reinforcement learning (RL) policies can be trained using AgGym for designing ultra-precise biotic stress mitigation strategies with potential to increase yield recovery with less chemicals and lower cost. Our proposed framework enables personalized decision support that can transform biotic stress management from being schedule based and reactive to opportunistic and prescriptive. We also release the AgGym software implementation as a community resource and invite experts to contribute to this open-sourced publicly available modular environment framework. The source code can be accessed at: https://github.com/SCSLabISU/AgGym.

3D Reconstruction of Protein Structures from Multi-view AFM Images using Neural Radiance Fields (NeRFs)

Recent advancements in deep learning for predicting 3D protein structures have shown promise, particularly when leveraging inputs like protein sequences and Cryo-Electron microscopy (Cryo-EM) images. However, these techniques often fall short when predicting the structures of protein complexes (PCs), which involve multiple proteins. In our study, we investigate using atomic force microscopy (AFM) combined with deep learning to predict the 3D structures of PCs. AFM generates height maps that depict the PCs in various random orientations, providing a rich information for training a neural network to predict the 3D structures. We then employ the pre-trained UpFusion model (which utilizes a conditional diffusion model for synthesizing novel views) to train an instance-specific NeRF model for 3D reconstruction. The performance of UpFusion is evaluated through zero-shot predictions of 3D protein structures using AFM images. The challenge, however, lies in the time-intensive and impractical nature of collecting actual AFM images. To address this, we use a virtual AFM imaging process that transforms a `PDB' protein file into multi-view 2D virtual AFM images via volume rendering techniques. We extensively validate the UpFusion architecture using both virtual and actual multi-view AFM images. Our results include a comparison of structures predicted with varying numbers of views and different sets of views. This novel approach holds significant potential for enhancing the accuracy of protein complex structure predictions with further fine-tuning of the UpFusion network.