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Dec 31

XDen-1K: A Density Field Dataset of Real-World Objects

A deep understanding of the physical world is a central goal for embodied AI and realistic simulation. While current models excel at capturing an object's surface geometry and appearance, they largely neglect its internal physical properties. This omission is critical, as properties like volumetric density are fundamental for predicting an object's center of mass, stability, and interaction dynamics in applications ranging from robotic manipulation to physical simulation. The primary bottleneck has been the absence of large-scale, real-world data. To bridge this gap, we introduce XDen-1K, the first large-scale, multi-modal dataset designed for real-world physical property estimation, with a particular focus on volumetric density. The core of this dataset consists of 1,000 real-world objects across 148 categories, for which we provide comprehensive multi-modal data, including a high-resolution 3D geometric model with part-level annotations and a corresponding set of real-world biplanar X-ray scans. Building upon this data, we introduce a novel optimization framework that recovers a high-fidelity volumetric density field of each object from its sparse X-ray views. To demonstrate its practical value, we add X-ray images as a conditioning signal to an existing segmentation network and perform volumetric segmentation. Furthermore, we conduct experiments on downstream robotics tasks. The results show that leveraging the dataset can effectively improve the accuracy of center-of-mass estimation and the success rate of robotic manipulation. We believe XDen-1K will serve as a foundational resource and a challenging new benchmark, catalyzing future research in physically grounded visual inference and embodied AI.

  • 9 authors
·
Dec 11, 2025

Automated forest inventory: analysis of high-density airborne LiDAR point clouds with 3D deep learning

Detailed forest inventories are critical for sustainable and flexible management of forest resources, to conserve various ecosystem services. Modern airborne laser scanners deliver high-density point clouds with great potential for fine-scale forest inventory and analysis, but automatically partitioning those point clouds into meaningful entities like individual trees or tree components remains a challenge. The present study aims to fill this gap and introduces a deep learning framework, termed ForAINet, that is able to perform such a segmentation across diverse forest types and geographic regions. From the segmented data, we then derive relevant biophysical parameters of individual trees as well as stands. The system has been tested on FOR-Instance, a dataset of point clouds that have been acquired in five different countries using surveying drones. The segmentation back-end achieves over 85% F-score for individual trees, respectively over 73% mean IoU across five semantic categories: ground, low vegetation, stems, live branches and dead branches. Building on the segmentation results our pipeline then densely calculates biophysical features of each individual tree (height, crown diameter, crown volume, DBH, and location) and properties per stand (digital terrain model and stand density). Especially crown-related features are in most cases retrieved with high accuracy, whereas the estimates for DBH and location are less reliable, due to the airborne scanning setup.

  • 7 authors
·
Dec 22, 2023 1

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

  • 10 authors
·
Feb 3, 2025

Case Studies for Computing Density of Reachable States for Safe Autonomous Motion Planning

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

  • 4 authors
·
Sep 16, 2022

DSRC: Learning Density-insensitive and Semantic-aware Collaborative Representation against Corruptions

As a potential application of Vehicle-to-Everything (V2X) communication, multi-agent collaborative perception has achieved significant success in 3D object detection. While these methods have demonstrated impressive results on standard benchmarks, the robustness of such approaches in the face of complex real-world environments requires additional verification. To bridge this gap, we introduce the first comprehensive benchmark designed to evaluate the robustness of collaborative perception methods in the presence of natural corruptions typical of real-world environments. Furthermore, we propose DSRC, a robustness-enhanced collaborative perception method aiming to learn Density-insensitive and Semantic-aware collaborative Representation against Corruptions. DSRC consists of two key designs: i) a semantic-guided sparse-to-dense distillation framework, which constructs multi-view dense objects painted by ground truth bounding boxes to effectively learn density-insensitive and semantic-aware collaborative representation; ii) a feature-to-point cloud reconstruction approach to better fuse critical collaborative representation across agents. To thoroughly evaluate DSRC, we conduct extensive experiments on real-world and simulated datasets. The results demonstrate that our method outperforms SOTA collaborative perception methods in both clean and corrupted conditions. Code is available at https://github.com/Terry9a/DSRC.

  • 8 authors
·
Dec 14, 2024

Hierarchical Visual Categories Modeling: A Joint Representation Learning and Density Estimation Framework for Out-of-Distribution Detection

Detecting out-of-distribution inputs for visual recognition models has become critical in safe deep learning. This paper proposes a novel hierarchical visual category modeling scheme to separate out-of-distribution data from in-distribution data through joint representation learning and statistical modeling. We learn a mixture of Gaussian models for each in-distribution category. There are many Gaussian mixture models to model different visual categories. With these Gaussian models, we design an in-distribution score function by aggregating multiple Mahalanobis-based metrics. We don't use any auxiliary outlier data as training samples, which may hurt the generalization ability of out-of-distribution detection algorithms. We split the ImageNet-1k dataset into ten folds randomly. We use one fold as the in-distribution dataset and the others as out-of-distribution datasets to evaluate the proposed method. We also conduct experiments on seven popular benchmarks, including CIFAR, iNaturalist, SUN, Places, Textures, ImageNet-O, and OpenImage-O. Extensive experiments indicate that the proposed method outperforms state-of-the-art algorithms clearly. Meanwhile, we find that our visual representation has a competitive performance when compared with features learned by classical methods. These results demonstrate that the proposed method hasn't weakened the discriminative ability of visual recognition models and keeps high efficiency in detecting out-of-distribution samples.

  • 7 authors
·
Aug 28, 2024

Emergence of a new band and the Lifshitz transition in kagome metal ScV$_6$Sn$_6$ with charge density wave

Topological kagome systems have been a topic of great interest in condensed matter physics due totheir unique electronic properties. The vanadium-based kagome materials are particularly intrigu-ing since they exhibit exotic phenomena such as charge density wave (CDW) and unconventionalsuperconductivity. The origin of these electronic instabilities is not fully understood, and the re-cent discovery of a charge density wave in ScV6Sn6provides a new avenue for investigation. In thiswork, we investigate the electronic structure of the novel kagome metal ScV6Sn6using angle resolvedphotoemission spectroscopy (ARPES), scanning tunneling microscopy (STM), and first-principlesdensity functional theory calculations. Our analysis reveals for the first time the temperature-dependent band changes of ScV6Sn6and identifies a new band that exhibits a strong signatureof a structure with CDW below the critical temperature. Further analysis revealed that this newband is due to the surface kagome layer of the CDW structure. In addition, a Lifshitz transition isidentified in the ARPES spectra that is related to the saddle point moving across the Fermi levelat the critical temperature for the CDW formation. This result shows the CDW behavior may alsobe related to nesting of the saddle point, similar to related materials. However, no energy gap is observed at the Fermi level and thus the CDW is not a typical Fermi surface nesting scenario. These results provide new insights into the underlying physics of the CDW in the kagome materials and could have implications for the development of materials with new functionality.

  • 13 authors
·
Feb 27, 2023

Accurate generation of chemical reaction transition states by conditional flow matching

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

  • 3 authors
·
Jul 14, 2025

Simple-BEV: What Really Matters for Multi-Sensor BEV Perception?

Building 3D perception systems for autonomous vehicles that do not rely on high-density LiDAR is a critical research problem because of the expense of LiDAR systems compared to cameras and other sensors. Recent research has developed a variety of camera-only methods, where features are differentiably "lifted" from the multi-camera images onto the 2D ground plane, yielding a "bird's eye view" (BEV) feature representation of the 3D space around the vehicle. This line of work has produced a variety of novel "lifting" methods, but we observe that other details in the training setups have shifted at the same time, making it unclear what really matters in top-performing methods. We also observe that using cameras alone is not a real-world constraint, considering that additional sensors like radar have been integrated into real vehicles for years already. In this paper, we first of all attempt to elucidate the high-impact factors in the design and training protocol of BEV perception models. We find that batch size and input resolution greatly affect performance, while lifting strategies have a more modest effect -- even a simple parameter-free lifter works well. Second, we demonstrate that radar data can provide a substantial boost to performance, helping to close the gap between camera-only and LiDAR-enabled systems. We analyze the radar usage details that lead to good performance, and invite the community to re-consider this commonly-neglected part of the sensor platform.

  • 5 authors
·
Jun 16, 2022

Easier Painting Than Thinking: Can Text-to-Image Models Set the Stage, but Not Direct the Play?

Text-to-image (T2I) generation aims to synthesize images from textual prompts, which jointly specify what must be shown and imply what can be inferred, thereby corresponding to two core capabilities: composition and reasoning. However, with the emerging advances of T2I models in reasoning beyond composition, existing benchmarks reveal clear limitations in providing comprehensive evaluations across and within these capabilities. Meanwhile, these advances also enable models to handle more complex prompts, whereas current benchmarks remain limited to low scene density and simplified one-to-one reasoning. To address these limitations, we propose T2I-CoReBench, a comprehensive and complex benchmark that evaluates both composition and reasoning capabilities of T2I models. To ensure comprehensiveness, we structure composition around scene graph elements (instance, attribute, and relation) and reasoning around the philosophical framework of inference (deductive, inductive, and abductive), formulating a 12-dimensional evaluation taxonomy. To increase complexity, driven by the inherent complexities of real-world scenarios, we curate each prompt with high compositional density for composition and multi-step inference for reasoning. We also pair each prompt with a checklist that specifies individual yes/no questions to assess each intended element independently to facilitate fine-grained and reliable evaluation. In statistics, our benchmark comprises 1,080 challenging prompts and around 13,500 checklist questions. Experiments across 27 current T2I models reveal that their composition capability still remains limited in complex high-density scenarios, while the reasoning capability lags even further behind as a critical bottleneck, with all models struggling to infer implicit elements from prompts. Our project page: https://t2i-corebench.github.io/.

  • 9 authors
·
Sep 3, 2025 2

The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the potential to accelerate the discovery of (electro)catalysts. While prior Open Catalyst datasets (OC20 and OC22) have advanced the field by providing large-scale density functional theory (DFT) data of adsorbates on surfaces at solid-gas interfaces, they do not capture the critical role of solvent and electrolyte effects at solid-liquid interfaces. To bridge this gap, we introduce the Open Catalyst 2025 (OC25) dataset, consisting of 7,801,261 calculations across 1,511,270 unique explicit solvent environments. OC25 constitutes the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling. State-of-the-art models trained on the OC25 dataset exhibit energy, force, and solvation energy errors as low as 0.1 eV, 0.015 eV/A, and 0.04 eV, respectively; significantly lower than than the recently released Universal Models for Atoms (UMA-OC20). Additionally, we discuss the impact of the quality of DFT-calculated forces on model training and performance. The dataset and accompanying baseline models are made openly available for the community. We anticipate the dataset to facilitate large length-scale and long-timescale simulations of catalytic transformations at solid-liquid interfaces, advancing molecular-level insights into functional interfaces and enabling the discovery of next-generation energy storage and conversion technologies.

  • 9 authors
·
Sep 22, 2025

Metastable Cosmological Constant and Gravitational Bubbles: Ultra-Late-Time Transitions in Modified Gravity

The observed cosmological constant may originate as the minimum value U_{min} of a scalar field potential, where the scalar field is frozen due to a large mass. If this vacuum is metastable, it may decay to a true vacuum either at present or in the future. Assuming its decay rate Gamma is comparable to the Hubble expansion rate H_0, we estimate the scale of true vacuum bubbles and analyze their evolution. We find that their initial formation scale is sub-millimeter and their tension causes rapid collapse if m gtrsim 1.7 cdot 10^{-3}, eV. For smaller masses, the bubbles expand at the speed of light. We extend our analysis to scalar-tensor theories with non-minimal coupling, finding that the nucleation scale of gravitational constant bubbles remains consistent with the sub-millimeter regime of General Relativity. The critical mass scale remains around 10^{-3},eV. A theoretical estimate at redshift z_{obs} sim 0.01 suggests an observable bubble radius of sim 50 Mpc, implying a gravitational transition triggered sim 300 Myr ago, with a present-day size approaching 100 Mpc. Additionally, we explore mass ranges (m < 10^{-3},eV) and non-minimal coupling xi ranges (10^{-8},eV^{2-n} - 10^{-1},eV^{2-n}) that lead to a variation Delta G/G_N within the 1%-7% range. We assume non-minimal coupling of the form F(phi)=1/kappa - xi phi^n, with kappa=8pi G_N and 2 leq n leq 9. Finally, we review various local physics or/and transition based proposed solutions to the Hubble tension, including ultra-late-time transitional models (z sim 0.01), screened fifth-force mechanisms, and the Lambda_{rm s}CDM model, which features a transition at z sim 2. We discuss observational hints supporting these scenarios and the theoretical challenges they face.

  • 2 authors
·
Mar 14, 2025

Kernel Density Estimators in Large Dimensions

This paper studies Kernel density estimation for a high-dimensional distribution rho(x). Traditional approaches have focused on the limit of large number of data points n and fixed dimension d. We analyze instead the regime where both the number n of data points y_i and their dimensionality d grow with a fixed ratio alpha=(log n)/d. Our study reveals three distinct statistical regimes for the kernel-based estimate of the density hat rho_h^{D}(x)=1{n h^d}sum_{i=1}^n Kleft(x-y_i{h}right), depending on the bandwidth h: a classical regime for large bandwidth where the Central Limit Theorem (CLT) holds, which is akin to the one found in traditional approaches. Below a certain value of the bandwidth, h_{CLT}(alpha), we find that the CLT breaks down. The statistics of hat rho_h^{D}(x) for a fixed x drawn from rho(x) is given by a heavy-tailed distribution (an alpha-stable distribution). In particular below a value h_G(alpha), we find that hat rho_h^{D}(x) is governed by extreme value statistics: only a few points in the database matter and give the dominant contribution to the density estimator. We provide a detailed analysis for high-dimensional multivariate Gaussian data. We show that the optimal bandwidth threshold based on Kullback-Leibler divergence lies in the new statistical regime identified in this paper. Our findings reveal limitations of classical approaches, show the relevance of these new statistical regimes, and offer new insights for Kernel density estimation in high-dimensional settings.

  • 2 authors
·
Aug 11, 2024

Addressing the core-cusp and diversity problem of dwarf and disk galaxies using cold collisionless DARKexp theory

Observed dwarf galaxies tend to have linearly rising rotation curves, which indicate flat density cores in their centers. Furthermore, disk galaxies show a wide range of rotation curves shapes. High resolution simulations of cold collisionless dark matter do not reproduce flat central profiles, or the observed diversity of rotation curve shapes; even hydrodynamic simulations incorporating baryonic feedback cannot do that robustly. However, numerical simulations are not the only way to make predictions about density profiles of equilibrium dark matter halos. A theoretical model based on statistical mechanics shows that maximum entropy solutions for cold collisionless self-gravitating dark matter halos can have a range of inner density profiles, including flat density cores. These theoretical profiles, called DARKexp, have only one shape parameter, and are able to fit the observed rotation curves of galaxies with last measured velocities in the range ~20-200 km/s. Here we present fits to 96 SPARC catalog galaxies, and the Milky Way. DARKexp also provides good fits to the projected stellar density distributions of ultrafaint dwarfs that show cores, suggesting that the dark matter halo hosts could have flat density cores. Thus, DARKexp appears to be able to address the core-cusp problem and the diversity of rotation curves with cold collisionless dark matter alone, without baryonic feedback.

  • 3 authors
·
Feb 21, 2025

Bulk Modulus along Jamming Transition Lines of Bidisperse Granular Packings

We present 3D DEM simulations of bidisperse granular packings to investigate their jamming densities, phi_J, and dimensionless bulk moduli, K, as a function of the size ratio, delta, and the concentration of small particles, X_{mathrm S}. We determine the partial and total bulk moduli for each packing and report the jamming transition diagram, i.e., the density or volume fraction marking both the first and second transitions of the system. At a large enough size difference, e.g., delta le 0.22, X^{*}_{mathrm S} divides the diagram with most small particles either non-jammed or jammed jointly with large ones. We find that the bulk modulus K jumps at X^{*}_{mathrm S}(delta = 0.15) approx 0.21, at the maximum jamming density, where both particle species mix most efficiently, while for X_{mathrm S} < X^{*}_{mathrm S} K is decoupled in two scenarios as a result of the first and second jamming transition. Along the second transition, K rises relative to the values found at the first transition, however, is still small compared to K at X^{*}_{mathrm S}. While the first transition is sharp, the second is smooth, carried by small-large interactions, while the small-small contacts display a transition. This demonstrates that for low enough delta and X_{mathrm S}, the jamming of small particles indeed impacts the internal resistance of the system. Our new results will allow tuning the bulk modulus K or other properties, such as the wave speed, by choosing specific sizes and concentrations based on a better understanding of whether small particles contribute to the jammed structure or not, and how the micromechanical structure behaves at either transition.

  • 4 authors
·
Mar 3, 2021

A multi-reconstruction study of breast density estimation using Deep Learning

Breast density estimation is one of the key tasks in recognizing individuals predisposed to breast cancer. It is often challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Most of the time, the breast density is estimated manually where a radiologist assigns one of the four density categories decided by the Breast Imaging and Reporting Data Systems (BI-RADS). There have been efforts in the direction of automating a breast density classification pipeline. Breast density estimation is one of the key tasks performed during a screening exam. Dense breasts are more susceptible to breast cancer. The density estimation is challenging because of low contrast and fluctuations in mammograms' fatty tissue background. Traditional mammograms are being replaced by tomosynthesis and its other low radiation dose variants (for example Hologic' Intelligent 2D and C-View). Because of the low-dose requirement, increasingly more screening centers are favoring the Intelligent 2D view and C-View. Deep-learning studies for breast density estimation use only a single modality for training a neural network. However, doing so restricts the number of images in the dataset. In this paper, we show that a neural network trained on all the modalities at once performs better than a neural network trained on any single modality. We discuss these results using the area under the receiver operator characteristics curves.

  • 5 authors
·
Feb 16, 2022

Harnessing Density Ratios for Online Reinforcement Learning

The theories of offline and online reinforcement learning, despite having evolved in parallel, have begun to show signs of the possibility for a unification, with algorithms and analysis techniques for one setting often having natural counterparts in the other. However, the notion of density ratio modeling, an emerging paradigm in offline RL, has been largely absent from online RL, perhaps for good reason: the very existence and boundedness of density ratios relies on access to an exploratory dataset with good coverage, but the core challenge in online RL is to collect such a dataset without having one to start. In this work we show -- perhaps surprisingly -- that density ratio-based algorithms have online counterparts. Assuming only the existence of an exploratory distribution with good coverage, a structural condition known as coverability (Xie et al., 2023), we give a new algorithm (GLOW) that uses density ratio realizability and value function realizability to perform sample-efficient online exploration. GLOW addresses unbounded density ratios via careful use of truncation, and combines this with optimism to guide exploration. GLOW is computationally inefficient; we complement it with a more efficient counterpart, HyGLOW, for the Hybrid RL setting (Song et al., 2022) wherein online RL is augmented with additional offline data. HyGLOW is derived as a special case of a more general meta-algorithm that provides a provable black-box reduction from hybrid RL to offline RL, which may be of independent interest.

  • 5 authors
·
Jan 17, 2024