Daily Papers

Inferring the physical properties of 3D scenes from visual information is a critical yet challenging task for creating interactive and realistic virtual worlds. While humans intuitively grasp material characteristics such as elasticity or stiffness, existing methods often rely on slow, per-scene optimization, limiting their generalizability and application. To address this problem, we introduce PIXIE, a novel method that trains a generalizable neural network to predict physical properties across multiple scenes from 3D visual features purely using supervised losses. Once trained, our feed-forward network can perform fast inference of plausible material fields, which coupled with a learned static scene representation like Gaussian Splatting enables realistic physics simulation under external forces. To facilitate this research, we also collected PIXIEVERSE, one of the largest known datasets of paired 3D assets and physic material annotations. Extensive evaluations demonstrate that PIXIE is about 1.46-4.39x better and orders of magnitude faster than test-time optimization methods. By leveraging pretrained visual features like CLIP, our method can also zero-shot generalize to real-world scenes despite only ever been trained on synthetic data. https://pixie-3d.github.io/

We present a novel differentiable rendering framework for joint geometry, material, and lighting estimation from multi-view images. In contrast to previous methods which assume a simplified environment map or co-located flashlights, in this work, we formulate the lighting of a static scene as one neural incident light field (NeILF) and one outgoing neural radiance field (NeRF). The key insight of the proposed method is the union of the incident and outgoing light fields through physically-based rendering and inter-reflections between surfaces, making it possible to disentangle the scene geometry, material, and lighting from image observations in a physically-based manner. The proposed incident light and inter-reflection framework can be easily applied to other NeRF systems. We show that our method can not only decompose the outgoing radiance into incident lights and surface materials, but also serve as a surface refinement module that further improves the reconstruction detail of the neural surface. We demonstrate on several datasets that the proposed method is able to achieve state-of-the-art results in terms of geometry reconstruction quality, material estimation accuracy, and the fidelity of novel view rendering.

Neural material representations are becoming a popular way to represent materials for rendering. They are more expressive than analytic models and occupy less memory than tabulated BTFs. However, existing neural materials are immutable, meaning that their output for a certain query of UVs, camera, and light vector is fixed once they are trained. While this is practical when there is no need to edit the material, it can become very limiting when the fragment of the material used for training is too small or not tileable, which frequently happens when the material has been captured with a gonioreflectometer. In this paper, we propose a novel neural material representation which jointly tackles the problems of BTF compression, tiling, and extrapolation. At test time, our method uses a guidance image as input to condition the neural BTF to the structural features of this input image. Then, the neural BTF can be queried as a regular BTF using UVs, camera, and light vectors. Every component in our framework is purposefully designed to maximize BTF encoding quality at minimal parameter count and computational complexity, achieving competitive compression rates compared with previous work. We demonstrate the results of our method on a variety of synthetic and captured materials, showing its generality and capacity to learn to represent many optical properties.

We propose Gaussian Frosting, a novel mesh-based representation for high-quality rendering and editing of complex 3D effects in real-time. Our approach builds on the recent 3D Gaussian Splatting framework, which optimizes a set of 3D Gaussians to approximate a radiance field from images. We propose first extracting a base mesh from Gaussians during optimization, then building and refining an adaptive layer of Gaussians with a variable thickness around the mesh to better capture the fine details and volumetric effects near the surface, such as hair or grass. We call this layer Gaussian Frosting, as it resembles a coating of frosting on a cake. The fuzzier the material, the thicker the frosting. We also introduce a parameterization of the Gaussians to enforce them to stay inside the frosting layer and automatically adjust their parameters when deforming, rescaling, editing or animating the mesh. Our representation allows for efficient rendering using Gaussian splatting, as well as editing and animation by modifying the base mesh. We demonstrate the effectiveness of our method on various synthetic and real scenes, and show that it outperforms existing surface-based approaches. We will release our code and a web-based viewer as additional contributions. Our project page is the following: https://anttwo.github.io/frosting/

Neural Radiance Field (NeRF)-based segmentation methods focus on object semantics and rely solely on RGB data, lacking intrinsic material properties. This limitation restricts accurate material perception, which is crucial for robotics, augmented reality, simulation, and other applications. We introduce UnMix-NeRF, a framework that integrates spectral unmixing into NeRF, enabling joint hyperspectral novel view synthesis and unsupervised material segmentation. Our method models spectral reflectance via diffuse and specular components, where a learned dictionary of global endmembers represents pure material signatures, and per-point abundances capture their distribution. For material segmentation, we use spectral signature predictions along learned endmembers, allowing unsupervised material clustering. Additionally, UnMix-NeRF enables scene editing by modifying learned endmember dictionaries for flexible material-based appearance manipulation. Extensive experiments validate our approach, demonstrating superior spectral reconstruction and material segmentation to existing methods. Project page: https://www.factral.co/UnMix-NeRF.

Recently, Neural Radiance Fields (NeRF) has exhibited significant success in novel view synthesis, surface reconstruction, etc. However, since no physical reflection is considered in its rendering pipeline, NeRF mistakes the reflection in the mirror as a separate virtual scene, leading to the inaccurate reconstruction of the mirror and multi-view inconsistent reflections in the mirror. In this paper, we present a novel neural rendering framework, named Mirror-NeRF, which is able to learn accurate geometry and reflection of the mirror and support various scene manipulation applications with mirrors, such as adding new objects or mirrors into the scene and synthesizing the reflections of these new objects in mirrors, controlling mirror roughness, etc. To achieve this goal, we propose a unified radiance field by introducing the reflection probability and tracing rays following the light transport model of Whitted Ray Tracing, and also develop several techniques to facilitate the learning process. Experiments and comparisons on both synthetic and real datasets demonstrate the superiority of our method. The code and supplementary material are available on the project webpage: https://zju3dv.github.io/Mirror-NeRF/.

High-quality material synthesis is essential for replicating complex surface properties to create realistic digital scenes. However, existing methods often suffer from inefficiencies in time and memory, require domain expertise, or demand extensive training data, with high-dimensional material data further constraining performance. Additionally, most approaches lack multi-modal guidance capabilities and standardized evaluation metrics, limiting control and comparability in synthesis tasks. To address these limitations, we propose NeuMaDiff, a novel neural material synthesis framework utilizing hyperdiffusion. Our method employs neural fields as a low-dimensional representation and incorporates a multi-modal conditional hyperdiffusion model to learn the distribution over material weights. This enables flexible guidance through inputs such as material type, text descriptions, or reference images, providing greater control over synthesis. To support future research, we contribute two new material datasets and introduce two BRDF distributional metrics for more rigorous evaluation. We demonstrate the effectiveness of NeuMaDiff through extensive experiments, including a novel statistics-based constrained synthesis approach, which enables the generation of materials of desired categories.

The lack of labeled datasets in 3D vision for surgical scenes inhibits the development of robust 3D reconstruction algorithms in the medical domain. Despite the popularity of Neural Radiance Fields and 3D Gaussian Splatting in the general computer vision community, these systems have yet to find consistent success in surgical scenes due to challenges such as non-stationary lighting and non-Lambertian surfaces. As a result, the need for labeled surgical datasets continues to grow. In this work, we introduce a differentiable rendering framework for material and lighting estimation from endoscopic images and known geometry. Compared to previous approaches that model lighting and material jointly as radiance, we explicitly disentangle these scene properties for robust and photorealistic novel view synthesis. To disambiguate the training process, we formulate domain-specific properties inherent in surgical scenes. Specifically, we model the scene lighting as a simple spotlight and material properties as a bidirectional reflectance distribution function, parameterized by a neural network. By grounding color predictions in the rendering equation, we can generate photorealistic images at arbitrary camera poses. We evaluate our method with various sequences from the Colonoscopy 3D Video Dataset and show that our method produces competitive novel view synthesis results compared with other approaches. Furthermore, we demonstrate that synthetic data can be used to develop 3D vision algorithms by finetuning a depth estimation model with our rendered outputs. Overall, we see that the depth estimation performance is on par with fine-tuning with the original real images.

In this paper, we first propose a novel method for transferring material transformations across different scenes. Building on disentangled Neural Radiance Field (NeRF) representations, our approach learns to map Bidirectional Reflectance Distribution Functions (BRDF) from pairs of scenes observed in varying conditions, such as dry and wet. The learned transformations can then be applied to unseen scenes with similar materials, therefore effectively rendering the transformation learned with an arbitrary level of intensity. Extensive experiments on synthetic scenes and real-world objects validate the effectiveness of our approach, showing that it can learn various transformations such as wetness, painting, coating, etc. Our results highlight not only the versatility of our method but also its potential for practical applications in computer graphics. We publish our method implementation, along with our synthetic/real datasets on https://github.com/astra-vision/BRDFTransform

Material discovery is a critical area of research with the potential to revolutionize various fields, including carbon capture, renewable energy, and electronics. However, the immense scale of the chemical space makes it challenging to explore all possible materials experimentally. In this paper, we introduce FlowLLM, a novel generative model that combines large language models (LLMs) and Riemannian flow matching (RFM) to design novel crystalline materials. FlowLLM first fine-tunes an LLM to learn an effective base distribution of meta-stable crystals in a text representation. After converting to a graph representation, the RFM model takes samples from the LLM and iteratively refines the coordinates and lattice parameters. Our approach significantly outperforms state-of-the-art methods, increasing the generation rate of stable materials by over three times and increasing the rate for stable, unique, and novel crystals by sim50% - a huge improvement on a difficult problem. Additionally, the crystals generated by FlowLLM are much closer to their relaxed state when compared with another leading model, significantly reducing post-hoc computational cost.

Efficiently digitizing high-fidelity animatable human avatars from videos is a challenging and active research topic. Recent volume rendering-based neural representations open a new way for human digitization with their friendly usability and photo-realistic reconstruction quality. However, they are inefficient for long optimization times and slow inference speed; their implicit nature results in entangled geometry, materials, and dynamics of humans, which are hard to edit afterward. Such drawbacks prevent their direct applicability to downstream applications, especially the prominent rasterization-based graphic ones. We present EMA, a method that Efficiently learns Meshy neural fields to reconstruct animatable human Avatars. It jointly optimizes explicit triangular canonical mesh, spatial-varying material, and motion dynamics, via inverse rendering in an end-to-end fashion. Each above component is derived from separate neural fields, relaxing the requirement of a template, or rigging. The mesh representation is highly compatible with the efficient rasterization-based renderer, thus our method only takes about an hour of training and can render in real-time. Moreover, only minutes of optimization is enough for plausible reconstruction results. The disentanglement of meshes enables direct downstream applications. Extensive experiments illustrate the very competitive performance and significant speed boost against previous methods. We also showcase applications including novel pose synthesis, material editing, and relighting. The project page: https://xk-huang.github.io/ema/.

Coloniality, the continuation of colonial harms beyond "official" colonization, has pervasive effects across society and scientific fields. Natural Language Processing (NLP) is no exception to this broad phenomenon. In this work, we argue that coloniality is implicitly embedded in and amplified by NLP data, algorithms, and software. We formalize this analysis using Actor-Network Theory (ANT): an approach to understanding social phenomena through the network of relationships between human stakeholders and technology. We use our Actor-Network to guide a quantitative survey of the geography of different phases of NLP research, providing evidence that inequality along colonial boundaries increases as NLP builds on itself. Based on this, we argue that combating coloniality in NLP requires not only changing current values but also active work to remove the accumulation of colonial ideals in our foundational data and algorithms.

This paper presents a novel neural implicit radiance representation for free viewpoint relighting from a small set of unstructured photographs of an object lit by a moving point light source different from the view position. We express the shape as a signed distance function modeled by a multi layer perceptron. In contrast to prior relightable implicit neural representations, we do not disentangle the different reflectance components, but model both the local and global reflectance at each point by a second multi layer perceptron that, in addition, to density features, the current position, the normal (from the signed distace function), view direction, and light position, also takes shadow and highlight hints to aid the network in modeling the corresponding high frequency light transport effects. These hints are provided as a suggestion, and we leave it up to the network to decide how to incorporate these in the final relit result. We demonstrate and validate our neural implicit representation on synthetic and real scenes exhibiting a wide variety of shapes, material properties, and global illumination light transport.

Visual recognition of materials and their states is essential for understanding most aspects of the world, from determining whether food is cooked, metal is rusted, or a chemical reaction has occurred. However, current image recognition methods are limited to specific classes and properties and can't handle the vast number of material states in the world. To address this, we present MatSim: the first dataset and benchmark for computer vision-based recognition of similarities and transitions between materials and textures, focusing on identifying any material under any conditions using one or a few examples. The dataset contains synthetic and natural images. The synthetic images were rendered using giant collections of textures, objects, and environments generated by computer graphics artists. We use mixtures and gradual transitions between materials to allow the system to learn cases with smooth transitions between states (like gradually cooked food). We also render images with materials inside transparent containers to support beverage and chemistry lab use cases. We use this dataset to train a siamese net that identifies the same material in different objects, mixtures, and environments. The descriptor generated by this net can be used to identify the states of materials and their subclasses using a single image. We also present the first few-shot material recognition benchmark with images from a wide range of fields, including the state of foods and drinks, types of grounds, and many other use cases. We show that a net trained on the MatSim synthetic dataset outperforms state-of-the-art models like Clip on the benchmark and also achieves good results on other unsupervised material classification tasks.

Recent advances in Neural Fields have enabled powerful, discretization-invariant methods for learning neural operators that approximate solutions of Partial Differential Equations (PDEs) on general geometries. Building on these developments, we introduce enf2enf, an encoder--decoder methodology for predicting steady-state Partial Differential Equations with non-parameterized geometric variability, based on recently proposed Equivariant Neural Field architectures. In enf2enf, input geometries are encoded into latent point cloud embeddings that inherently preserve geometric grounding and capture local phenomena. The resulting representations are then combined with global parameters and directly decoded into continuous output fields, thus efficiently modeling the coupling between geometry and physics. By leveraging the inductive biases of locality and translation invariance, our approach is able to capture fine-scale physical features as well as complex shape variations, thereby enhancing generalization and physical compliance. Extensive experiments on a high-fidelity aerodynamic dataset, a hyper-elastic material benchmark, and multi-element airfoil geometries, demonstrate that the proposed model achieves superior or competitive performance compared to state-of-the-art graph based, operator learning, and neural field methods. Notably, our method supports real time inference and zero-shot super-resolution, enabling efficient training on low-resolution meshes while maintaining high accuracy on full-scale discretizations.

How embedded, actively accreting low-mass protostars accrete their mass is still greatly debated. Observations are now piecing together the puzzle of embedded protostellar accretion, in particular with new facilities in the near-infrared. However, high-resolution theoretical models are still lacking, with a stark paucity of detailed simulations of these early phases. Here we present high-resolution non-ideal magneto-hydrodynamic simulations of a Solar mass protostar accreting at rates exceeding 10^{-6} M_{odot} yr^{-1}. We show the results of the accretion flow for four different protostellar magnetic fields, 10 G, 500 G, 1 kG, and 2 kG, combined with a disk magnetic field. For weaker (10 G and 500 G) protostar magnetic fields, accretion occurs via a turbulent boundary layer mode, with disk material impacting across the protostellar surface. In the 500 G model, the presence of a magnetically dominated outflow focuses the accretion towards the equator, slightly enhancing and ordering the accretion. For kG magnetic fields, the disk becomes truncated due to the protostellar dipole and exhibits magnetospheric accretion, with the 2 kG model having accretion bursts induced by the interchange instability. We present bolometric light curves for the models and find that they reproduce observations of Class I protostars from YSOVAR, with high bursts followed by an exponential decay possibly being a signature of instability-driven accretion. Finally, we present the filling fractions of accretion and find that 90\% of the mass is accreted in a surface area fraction of 10-20\%. These simulations will be extended in future work for a broader parameter space, with their high resolution and high temporal spacing able to explore a wide range of interesting protostellar physics.

Neural radiance fields (NeRF) have revolutionized the field of image-based view synthesis. However, NeRF uses straight rays and fails to deal with complicated light path changes caused by refraction and reflection. This prevents NeRF from successfully synthesizing transparent or specular objects, which are ubiquitous in real-world robotics and A/VR applications. In this paper, we introduce the refractive-reflective field. Taking the object silhouette as input, we first utilize marching tetrahedra with a progressive encoding to reconstruct the geometry of non-Lambertian objects and then model refraction and reflection effects of the object in a unified framework using Fresnel terms. Meanwhile, to achieve efficient and effective anti-aliasing, we propose a virtual cone supersampling technique. We benchmark our method on different shapes, backgrounds and Fresnel terms on both real-world and synthetic datasets. We also qualitatively and quantitatively benchmark the rendering results of various editing applications, including material editing, object replacement/insertion, and environment illumination estimation. Codes and data are publicly available at https://github.com/dawning77/NeRRF.

Recent advances in implicit neural representation have demonstrated the ability to recover detailed geometry and material from multi-view images. However, the use of simplified lighting models such as environment maps to represent non-distant illumination, or using a network to fit indirect light modeling without a solid basis, can lead to an undesirable decomposition between lighting and material. To address this, we propose a fully differentiable framework named neural ambient illumination (NeAI) that uses Neural Radiance Fields (NeRF) as a lighting model to handle complex lighting in a physically based way. Together with integral lobe encoding for roughness-adaptive specular lobe and leveraging the pre-convoluted background for accurate decomposition, the proposed method represents a significant step towards integrating physically based rendering into the NeRF representation. The experiments demonstrate the superior performance of novel-view rendering compared to previous works, and the capability to re-render objects under arbitrary NeRF-style environments opens up exciting possibilities for bridging the gap between virtual and real-world scenes. The project and supplementary materials are available at https://yiyuzhuang.github.io/NeAI/.

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective of generating compact and informative numerical expressions of complex data. One approach to efficiently learn molecular representations is processing string-based notations of chemicals via natural language processing (NLP) algorithms. Majority of the methods proposed so far utilize SMILES notations for this purpose; however, SMILES is associated with numerous problems related to validity and robustness, which may prevent the model from effectively uncovering the knowledge hidden in the data. In this study, we propose SELFormer, a transformer architecture-based chemical language model that utilizes a 100% valid, compact and expressive notation, SELFIES, as input, in order to learn flexible and high-quality molecular representations. SELFormer is pre-trained on two million drug-like compounds and fine-tuned for diverse molecular property prediction tasks. Our performance evaluation has revealed that, SELFormer outperforms all competing methods, including graph learning-based approaches and SMILES-based chemical language models, on predicting aqueous solubility of molecules and adverse drug reactions. We also visualized molecular representations learned by SELFormer via dimensionality reduction, which indicated that even the pre-trained model can discriminate molecules with differing structural properties. We shared SELFormer as a programmatic tool, together with its datasets and pre-trained models. Overall, our research demonstrates the benefit of using the SELFIES notations in the context of chemical language modeling and opens up new possibilities for the design and discovery of novel drug candidates with desired features.

In the realm of digital creativity, our potential to craft intricate 3D worlds from imagination is often hampered by the limitations of existing digital tools, which demand extensive expertise and efforts. To narrow this disparity, we introduce CLAY, a 3D geometry and material generator designed to effortlessly transform human imagination into intricate 3D digital structures. CLAY supports classic text or image inputs as well as 3D-aware controls from diverse primitives (multi-view images, voxels, bounding boxes, point clouds, implicit representations, etc). At its core is a large-scale generative model composed of a multi-resolution Variational Autoencoder (VAE) and a minimalistic latent Diffusion Transformer (DiT), to extract rich 3D priors directly from a diverse range of 3D geometries. Specifically, it adopts neural fields to represent continuous and complete surfaces and uses a geometry generative module with pure transformer blocks in latent space. We present a progressive training scheme to train CLAY on an ultra large 3D model dataset obtained through a carefully designed processing pipeline, resulting in a 3D native geometry generator with 1.5 billion parameters. For appearance generation, CLAY sets out to produce physically-based rendering (PBR) textures by employing a multi-view material diffusion model that can generate 2K resolution textures with diffuse, roughness, and metallic modalities. We demonstrate using CLAY for a range of controllable 3D asset creations, from sketchy conceptual designs to production ready assets with intricate details. Even first time users can easily use CLAY to bring their vivid 3D imaginations to life, unleashing unlimited creativity.

This paper tackles the challenge of creating relightable and animatable neural avatars from sparse-view (or even monocular) videos of dynamic humans under unknown illumination. Compared to studio environments, this setting is more practical and accessible but poses an extremely challenging ill-posed problem. Previous neural human reconstruction methods are able to reconstruct animatable avatars from sparse views using deformed Signed Distance Fields (SDF) but cannot recover material parameters for relighting. While differentiable inverse rendering-based methods have succeeded in material recovery of static objects, it is not straightforward to extend them to dynamic humans as it is computationally intensive to compute pixel-surface intersection and light visibility on deformed SDFs for inverse rendering. To solve this challenge, we propose a Hierarchical Distance Query (HDQ) algorithm to approximate the world space distances under arbitrary human poses. Specifically, we estimate coarse distances based on a parametric human model and compute fine distances by exploiting the local deformation invariance of SDF. Based on the HDQ algorithm, we leverage sphere tracing to efficiently estimate the surface intersection and light visibility. This allows us to develop the first system to recover animatable and relightable neural avatars from sparse view (or monocular) inputs. Experiments demonstrate that our approach is able to produce superior results compared to state-of-the-art methods. Our code will be released for reproducibility.

A Lie group is an old mathematical abstract object dating back to the XIX century, when mathematician Sophus Lie laid the foundations of the theory of continuous transformation groups. As it often happens, its usage has spread over diverse areas of science and technology many years later. In robotics, we are recently experiencing an important trend in its usage, at least in the fields of estimation, and particularly in motion estimation for navigation. Yet for a vast majority of roboticians, Lie groups are highly abstract constructions and therefore difficult to understand and to use. This may be due to the fact that most of the literature on Lie theory is written by and for mathematicians and physicists, who might be more used than us to the deep abstractions this theory deals with. In estimation for robotics it is often not necessary to exploit the full capacity of the theory, and therefore an effort of selection of materials is required. In this paper, we will walk through the most basic principles of the Lie theory, with the aim of conveying clear and useful ideas, and leave a significant corpus of the Lie theory behind. Even with this mutilation, the material included here has proven to be extremely useful in modern estimation algorithms for robotics, especially in the fields of SLAM, visual odometry, and the like. Alongside this micro Lie theory, we provide a chapter with a few application examples, and a vast reference of formulas for the major Lie groups used in robotics, including most jacobian matrices and the way to easily manipulate them. We also present a new C++ template-only library implementing all the functionality described here.

Machine learning for point clouds has been attracting much attention, with many applications in various fields, such as shape recognition and material science. For enhancing the accuracy of such machine learning methods, it is often effective to incorporate global topological features, which are typically extracted by persistent homology. In the calculation of persistent homology for a point cloud, we choose a filtration for the point cloud, an increasing sequence of spaces. Since the performance of machine learning methods combined with persistent homology is highly affected by the choice of a filtration, we need to tune it depending on data and tasks. In this paper, we propose a framework that learns a filtration adaptively with the use of neural networks. In order to make the resulting persistent homology isometry-invariant, we develop a neural network architecture with such invariance. Additionally, we show a theoretical result on a finite-dimensional approximation of filtration functions, which justifies the proposed network architecture. Experimental results demonstrated the efficacy of our framework in several classification tasks.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

In molecular research, simulation \& design of molecules are key areas with significant implications for drug development, material science, and other fields. Current classical computational power falls inadequate to simulate any more than small molecules, let alone protein chains on hundreds of peptide. Therefore these experiment are done physically in wet-lab, but it takes a lot of time \& not possible to examine every molecule due to the size of the search area, tens of billions of dollars are spent every year in these research experiments. Molecule simulation \& design has lately advanced significantly by machine learning models, A fresh perspective on the issue of chemical synthesis is provided by deep generative models for graph-structured data. By optimising differentiable models that produce molecular graphs directly, it is feasible to avoid costly search techniques in the discrete and huge space of chemical structures. But these models also suffer from computational limitations when dimensions become huge and consume huge amount of resources. Quantum Generative machine learning in recent years have shown some empirical results promising significant advantages over classical counterparts.

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown rapidly. This growth encompasses not only more materials, but also a greater variety and quantity of their associated properties. Existing machine learning efforts in materials science focus primarily on single-modality tasks, i.e., relationships between materials and a single physical property, thus not taking advantage of the rich and multimodal set of material properties. Here, we introduce Multimodal Learning for Materials (MultiMat), which enables self-supervised multi-modality training of foundation models for materials. We demonstrate our framework's potential using data from the Materials Project database on multiple axes: (i) MultiMat achieves state-of-the-art performance for challenging material property prediction tasks; (ii) MultiMat enables novel and accurate material discovery via latent space similarity, enabling screening for stable materials with desired properties; and (iii) MultiMat encodes interpretable emergent features that may provide novel scientific insights.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Dynamic 3D interaction has been attracting a lot of attention recently. However, creating such 4D content remains challenging. One solution is to animate 3D scenes with physics-based simulation, which requires manually assigning precise physical properties to the object or the simulated results would become unnatural. Another solution is to learn the deformation of 3D objects with the distillation of video generative models, which, however, tends to produce 3D videos with small and discontinuous motions due to the inappropriate extraction and application of physics priors. In this work, to combine the strengths and complementing shortcomings of the above two solutions, we propose to learn the physical properties of a material field with video diffusion priors, and then utilize a physics-based Material-Point-Method (MPM) simulator to generate 4D content with realistic motions. In particular, we propose motion distillation sampling to emphasize video motion information during distillation. In addition, to facilitate the optimization, we further propose a KAN-based material field with frame boosting. Experimental results demonstrate that our method enjoys more realistic motions than state-of-the-arts do.

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Neural Fields have emerged as a transformative approach for 3D scene representation in computer vision and robotics, enabling accurate inference of geometry, 3D semantics, and dynamics from posed 2D data. Leveraging differentiable rendering, Neural Fields encompass both continuous implicit and explicit neural representations enabling high-fidelity 3D reconstruction, integration of multi-modal sensor data, and generation of novel viewpoints. This survey explores their applications in robotics, emphasizing their potential to enhance perception, planning, and control. Their compactness, memory efficiency, and differentiability, along with seamless integration with foundation and generative models, make them ideal for real-time applications, improving robot adaptability and decision-making. This paper provides a thorough review of Neural Fields in robotics, categorizing applications across various domains and evaluating their strengths and limitations, based on over 200 papers. First, we present four key Neural Fields frameworks: Occupancy Networks, Signed Distance Fields, Neural Radiance Fields, and Gaussian Splatting. Second, we detail Neural Fields' applications in five major robotics domains: pose estimation, manipulation, navigation, physics, and autonomous driving, highlighting key works and discussing takeaways and open challenges. Finally, we outline the current limitations of Neural Fields in robotics and propose promising directions for future research. Project page: https://robonerf.github.io

We introduce Einstein Fields, a neural representation that is designed to compress computationally intensive four-dimensional numerical relativity simulations into compact implicit neural network weights. By modeling the metric, which is the core tensor field of general relativity, Einstein Fields enable the derivation of physical quantities via automatic differentiation. However, unlike conventional neural fields (e.g., signed distance, occupancy, or radiance fields), Einstein Fields are Neural Tensor Fields with the key difference that when encoding the spacetime geometry of general relativity into neural field representations, dynamics emerge naturally as a byproduct. Einstein Fields show remarkable potential, including continuum modeling of 4D spacetime, mesh-agnosticity, storage efficiency, derivative accuracy, and ease of use. We address these challenges across several canonical test beds of general relativity and release an open source JAX-based library, paving the way for more scalable and expressive approaches to numerical relativity. Code is made available at https://github.com/AndreiB137/EinFields

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and human effort that must go into development and validation of potentials for each particular system of interest; and (ii) a general lack of transferability from one chemical system to the next. Here, using the state-of-the-art MACE architecture we introduce a single general-purpose ML model, trained on a public database of 150k inorganic crystals, that is capable of running stable molecular dynamics on molecules and materials. We demonstrate the power of the MACE-MP-0 model -- and its qualitative and at times quantitative accuracy -- on a diverse set problems in the physical sciences, including the properties of solids, liquids, gases, and chemical reactions. The model can be applied out of the box and as a starting or "foundation model" for any atomistic system of interest and is thus a step towards democratising the revolution of ML force fields by lowering the barriers to entry.

We present Neural Microfacet Fields, a method for recovering materials, geometry, and environment illumination from images of a scene. Our method uses a microfacet reflectance model within a volumetric setting by treating each sample along the ray as a (potentially non-opaque) surface. Using surface-based Monte Carlo rendering in a volumetric setting enables our method to perform inverse rendering efficiently by combining decades of research in surface-based light transport with recent advances in volume rendering for view synthesis. Our approach outperforms prior work in inverse rendering, capturing high fidelity geometry and high frequency illumination details; its novel view synthesis results are on par with state-of-the-art methods that do not recover illumination or materials.

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical properties. To address this imbalance, we have generated a dataset of 1,494,017 natural language-material paragraphs based on combined OQMD, Materials Project, JARVIS, COD and AFLOW2 databases, which are dominated by ab initio calculations and tend to be much more evenly distributed on the periodic table. The generated text narratives were then polled and scored by both human experts and ChatGPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The merger of multi-modality data sources and large language model (LLM) holds immense potential for AI frameworks to help the exploration and discovery of solid-state materials for specific applications.

These notes are loosely based on lectures given at the CERN Winter School on Supergravity, Strings and Gauge theories, February 2009 and at the IPM String School in Tehran, April 2009. I have focused on a few concrete topics and also on addressing questions that have arisen repeatedly. Background condensed matter physics material is included as motivation and easy reference for the high energy physics community. The discussion of holographic techniques progresses from equilibrium, to transport and to superconductivity.

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning (ML) for metamaterial discovery is hindered by three fundamental challenges: (C1) Data Heterogeneity Challenge arises from heterogeneous data sources, heterogeneous composition scales, and heterogeneous structure categories; (C2) Model Complexity Challenge stems from the intricate geometric constraints of ML models, which complicate their adaptation to metamaterial structures; and (C3) Human-AI Collaboration Challenge comes from the "dual black-box'' nature of sophisticated ML models and the need for intuitive user interfaces. To tackle these challenges, we introduce a unified framework, named MetamatBench, that operates on three levels. (1) At the data level, we integrate and standardize 5 heterogeneous, multi-modal metamaterial datasets. (2) The ML level provides a comprehensive toolkit that adapts 17 state-of-the-art ML methods for metamaterial discovery. It also includes a comprehensive evaluation suite with 12 novel performance metrics with finite element-based assessments to ensure accurate and reliable model validation. (3) The user level features a visual-interactive interface that bridges the gap between complex ML techniques and non-ML researchers, advancing property prediction and inverse design of metamaterials for research and applications. MetamatBench offers a unified platform deployed at http://zhoulab-1.cs.vt.edu:5550 that enables machine learning researchers and practitioners to develop and evaluate new methodologies in metamaterial discovery. For accessibility and reproducibility, we open-source our benchmark and the codebase at https://github.com/cjpcool/Metamaterial-Benchmark.

We present an imaging and neural rendering technique that seeks to synthesize videos of light propagating through a scene from novel, moving camera viewpoints. Our approach relies on a new ultrafast imaging setup to capture a first-of-its kind, multi-viewpoint video dataset with picosecond-level temporal resolution. Combined with this dataset, we introduce an efficient neural volume rendering framework based on the transient field. This field is defined as a mapping from a 3D point and 2D direction to a high-dimensional, discrete-time signal that represents time-varying radiance at ultrafast timescales. Rendering with transient fields naturally accounts for effects due to the finite speed of light, including viewpoint-dependent appearance changes caused by light propagation delays to the camera. We render a range of complex effects, including scattering, specular reflection, refraction, and diffraction. Additionally, we demonstrate removing viewpoint-dependent propagation delays using a time warping procedure, rendering of relativistic effects, and video synthesis of direct and global components of light transport.

We introduce MatSynth, a dataset of 4,000+ CC0 ultra-high resolution PBR materials. Materials are crucial components of virtual relightable assets, defining the interaction of light at the surface of geometries. Given their importance, significant research effort was dedicated to their representation, creation and acquisition. However, in the past 6 years, most research in material acquisiton or generation relied either on the same unique dataset, or on company-owned huge library of procedural materials. With this dataset we propose a significantly larger, more diverse, and higher resolution set of materials than previously publicly available. We carefully discuss the data collection process and demonstrate the benefits of this dataset on material acquisition and generation applications. The complete data further contains metadata with each material's origin, license, category, tags, creation method and, when available, descriptions and physical size, as well as 3M+ renderings of the augmented materials, in 1K, under various environment lightings. The MatSynth dataset is released through the project page at: https://www.gvecchio.com/matsynth.

We report a flexible multi-modal mechanics language model, MeLM, applied to solve various nonlinear forward and inverse problems, that can deal with a set of instructions, numbers and microstructure data. The framework is applied to various examples including bio-inspired hierarchical honeycomb design, carbon nanotube mechanics, and protein unfolding. In spite of the flexible nature of the model-which allows us to easily incorporate diverse materials, scales, and mechanical features-it performs well across disparate forward and inverse tasks. Based on an autoregressive attention-model, MeLM effectively represents a large multi-particle system consisting of hundreds of millions of neurons, where the interaction potentials are discovered through graph-forming self-attention mechanisms that are then used to identify relationships from emergent structures, while taking advantage of synergies discovered in the training data. We show that the model can solve complex degenerate mechanics design problems and determine novel material architectures across a range of hierarchical levels, providing an avenue for materials discovery and analysis. Looking beyond the demonstrations reported in this paper, we discuss other opportunities in applied mechanics and general considerations about the use of large language models in modeling, design, and analysis that can span a broad spectrum of material properties from mechanical, thermal, optical, to electronic.

We use the AdS/CFT correspondence to compute the conductivity of massive N=2 hypermultiplet fields at finite baryon number density in an N=4 SU(N_c) super-Yang-Mills theory plasma in the large N_c, large 't Hooft coupling limit. The finite baryon density provides charge carriers analogous to electrons in a metal. An external electric field then induces a finite current which we determine directly. Our result for the conductivity is good for all values of the mass, external field and density, modulo statements about the yet-incomplete phase diagram. In the appropriate limits it agrees with known results obtained from analyzing small fluctuations around equilibrium. For large mass, where we expect a good quasi-particle description, we compute the drag force on the charge carriers and find that the answer is unchanged from the zero density case. Our method easily generalizes to a wide class of systems of probe branes in various backgrounds.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

Effectively representing materials as text has the potential to leverage the vast advancements of large language models (LLMs) for discovering new materials. While LLMs have shown remarkable success in various domains, their application to materials science remains underexplored. A fundamental challenge is the lack of understanding of how to best utilize text-based representations for materials modeling. This challenge is further compounded by the absence of a comprehensive benchmark to rigorously evaluate the capabilities and limitations of these text representations in capturing the complexity of material systems. To address this gap, we propose MatText, a suite of benchmarking tools and datasets designed to systematically evaluate the performance of language models in modeling materials. MatText encompasses nine distinct text-based representations for material systems, including several novel representations. Each representation incorporates unique inductive biases that capture relevant information and integrate prior physical knowledge about materials. Additionally, MatText provides essential tools for training and benchmarking the performance of language models in the context of materials science. These tools include standardized dataset splits for each representation, probes for evaluating sensitivity to geometric factors, and tools for seamlessly converting crystal structures into text. Using MatText, we conduct an extensive analysis of the capabilities of language models in modeling materials. Our findings reveal that current language models consistently struggle to capture the geometric information crucial for materials modeling across all representations. Instead, these models tend to leverage local information, which is emphasized in some of our novel representations. Our analysis underscores MatText's ability to reveal shortcomings of text-based methods for materials design.

Neural fields have become widely used in various fields, from shape representation to neural rendering, and for solving partial differential equations (PDEs). With the advent of hybrid neural field representations like Instant NGP that leverage small MLPs and explicit representations, these models train quickly and can fit large scenes. Yet in many applications like rendering and simulation, hybrid neural fields can cause noticeable and unreasonable artifacts. This is because they do not yield accurate spatial derivatives needed for these downstream applications. In this work, we propose two ways to circumvent these challenges. Our first approach is a post hoc operator that uses local polynomial fitting to obtain more accurate derivatives from pre-trained hybrid neural fields. Additionally, we also propose a self-supervised fine-tuning approach that refines the hybrid neural field to yield accurate derivatives directly while preserving the initial signal. We show applications of our method to rendering, collision simulation, and solving PDEs. We observe that using our approach yields more accurate derivatives, reducing artifacts and leading to more accurate simulations in downstream applications.

Solving partial differential equations (PDEs) with machine learning has recently attracted great attention, as PDEs are fundamental tools for modeling real-world systems that range from fundamental physical science to advanced engineering disciplines. Most real-world physical systems across various disciplines are actually involved in multiple coupled physical fields rather than a single field. However, previous machine learning studies mainly focused on solving single-field problems, but overlooked the importance and characteristics of multiphysics problems in real world. Multiphysics PDEs typically entail multiple strongly coupled variables, thereby introducing additional complexity and challenges, such as inter-field coupling. Both benchmarking and solving multiphysics problems with machine learning remain largely unexamined. To identify and address the emerging challenges in multiphysics problems, we mainly made three contributions in this work. First, we collect the first general multiphysics dataset, the Multiphysics Bench, that focuses on multiphysics PDE solving with machine learning. Multiphysics Bench is also the most comprehensive PDE dataset to date, featuring the broadest range of coupling types, the greatest diversity of PDE formulations, and the largest dataset scale. Second, we conduct the first systematic investigation on multiple representative learning-based PDE solvers, such as PINNs, FNO, DeepONet, and DiffusionPDE solvers, on multiphysics problems. Unfortunately, naively applying these existing solvers usually show very poor performance for solving multiphysics. Third, through extensive experiments and discussions, we report multiple insights and a bag of useful tricks for solving multiphysics with machine learning, motivating future directions in the study and simulation of complex, coupled physical systems.

Neural Radiance Fields (NeRF) are a rapidly growing area of research with wide-ranging applications in computer vision, graphics, robotics, and more. In order to streamline the development and deployment of NeRF research, we propose a modular PyTorch framework, Nerfstudio. Our framework includes plug-and-play components for implementing NeRF-based methods, which make it easy for researchers and practitioners to incorporate NeRF into their projects. Additionally, the modular design enables support for extensive real-time visualization tools, streamlined pipelines for importing captured in-the-wild data, and tools for exporting to video, point cloud and mesh representations. The modularity of Nerfstudio enables the development of Nerfacto, our method that combines components from recent papers to achieve a balance between speed and quality, while also remaining flexible to future modifications. To promote community-driven development, all associated code and data are made publicly available with open-source licensing at https://nerf.studio.

Recent advances in deep learning such as neural radiance fields and implicit neural representations have significantly propelled the field of 3D reconstruction. However, accurately reconstructing objects with complex optical properties, such as metals and glass, remains a formidable challenge due to their unique specular and light-transmission characteristics. To facilitate the development of solutions to these challenges, we introduce the OpenMaterial dataset, comprising 1001 objects made of 295 distinct materials-including conductors, dielectrics, plastics, and their roughened variants- and captured under 723 diverse lighting conditions. To this end, we utilized physics-based rendering with laboratory-measured Indices of Refraction (IOR) and generated high-fidelity multiview images that closely replicate real-world objects. OpenMaterial provides comprehensive annotations, including 3D shape, material type, camera pose, depth, and object mask. It stands as the first large-scale dataset enabling quantitative evaluations of existing algorithms on objects with diverse and challenging materials, thereby paving the way for the development of 3D reconstruction algorithms capable of handling complex material properties.

Large language models (LLMs) are increasingly applied to materials science questions, including literature comprehension, property prediction, materials discovery and alloy design. At the same time, a wide range of physics-based computational approaches have been developed in which materials properties can be calculated. Here, we propose a benchmark application to evaluate the proficiency of LLMs to answer materials science questions through the generation and safe execution of codes based on such physics-based computational materials science packages. MatTools is built on two complementary components: a materials simulation tool question-answer (QA) benchmark and a real-world tool-usage benchmark. We designed an automated methodology to efficiently collect real-world materials science tool-use examples. The QA benchmark, derived from the pymatgen (Python Materials Genomics) codebase and documentation, comprises 69,225 QA pairs that assess the ability of an LLM to understand materials science tools. The real-world benchmark contains 49 tasks (138 subtasks) requiring the generation of functional Python code for materials property calculations. Our evaluation of diverse LLMs yields three key insights: (1)Generalists outshine specialists;(2)AI knows AI; and (3)Simpler is better. MatTools provides a standardized framework for assessing and improving LLM capabilities for materials science tool applications, facilitating the development of more effective AI systems for materials science and general scientific research.

We introduce PhysGaussian, a new method that seamlessly integrates physically grounded Newtonian dynamics within 3D Gaussians to achieve high-quality novel motion synthesis. Employing a custom Material Point Method (MPM), our approach enriches 3D Gaussian kernels with physically meaningful kinematic deformation and mechanical stress attributes, all evolved in line with continuum mechanics principles. A defining characteristic of our method is the seamless integration between physical simulation and visual rendering: both components utilize the same 3D Gaussian kernels as their discrete representations. This negates the necessity for triangle/tetrahedron meshing, marching cubes, "cage meshes," or any other geometry embedding, highlighting the principle of "what you see is what you simulate (WS^2)." Our method demonstrates exceptional versatility across a wide variety of materials--including elastic entities, metals, non-Newtonian fluids, and granular materials--showcasing its strong capabilities in creating diverse visual content with novel viewpoints and movements. Our project page is at: https://xpandora.github.io/PhysGaussian/

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

We present a neural flow wavefunction, Gauge-Fermion FlowNet, and use it to simulate 2+1D lattice compact quantum electrodynamics with finite density dynamical fermions. The gauge field is represented by a neural network which parameterizes a discretized flow-based transformation of the amplitude while the fermionic sign structure is represented by a neural net backflow. This approach directly represents the U(1) degree of freedom without any truncation, obeys Guass's law by construction, samples autoregressively avoiding any equilibration time, and variationally simulates Gauge-Fermion systems with sign problems accurately. In this model, we investigate confinement and string breaking phenomena in different fermion density and hopping regimes. We study the phase transition from the charge crystal phase to the vacuum phase at zero density, and observe the phase seperation and the net charge penetration blocking effect under magnetic interaction at finite density. In addition, we investigate a magnetic phase transition due to the competition effect between the kinetic energy of fermions and the magnetic energy of the gauge field. With our method, we further note potential differences on the order of the phase transitions between a continuous U(1) system and one with finite truncation. Our state-of-the-art neural network approach opens up new possibilities to study different gauge theories coupled to dynamical matter in higher dimensions.

In recent years, there has been rapid development in 3D generation models, opening up new possibilities for applications such as simulating the dynamic movements of 3D objects and customizing their behaviors. However, current 3D generative models tend to focus only on surface features such as color and shape, neglecting the inherent physical properties that govern the behavior of objects in the real world. To accurately simulate physics-aligned dynamics, it is essential to predict the physical properties of materials and incorporate them into the behavior prediction process. Nonetheless, predicting the diverse materials of real-world objects is still challenging due to the complex nature of their physical attributes. In this paper, we propose Physics3D, a novel method for learning various physical properties of 3D objects through a video diffusion model. Our approach involves designing a highly generalizable physical simulation system based on a viscoelastic material model, which enables us to simulate a wide range of materials with high-fidelity capabilities. Moreover, we distill the physical priors from a video diffusion model that contains more understanding of realistic object materials. Extensive experiments demonstrate the effectiveness of our method with both elastic and plastic materials. Physics3D shows great potential for bridging the gap between the physical world and virtual neural space, providing a better integration and application of realistic physical principles in virtual environments. Project page: https://liuff19.github.io/Physics3D.

Neural field methods have seen great progress in various long-standing tasks in computer vision and computer graphics, including novel view synthesis and geometry reconstruction. As existing neural field methods try to predict some coordinate-based continuous target values, such as RGB for Neural Radiance Field (NeRF), all of these methods are regression models and are optimized by some regression loss. However, are regression models really better than classification models for neural field methods? In this work, we try to visit this very fundamental but overlooked question for neural fields from a machine learning perspective. We successfully propose a novel Neural Field Classifier (NFC) framework which formulates existing neural field methods as classification tasks rather than regression tasks. The proposed NFC can easily transform arbitrary Neural Field Regressor (NFR) into its classification variant via employing a novel Target Encoding module and optimizing a classification loss. By encoding a continuous regression target into a high-dimensional discrete encoding, we naturally formulate a multi-label classification task. Extensive experiments demonstrate the impressive effectiveness of NFC at the nearly free extra computational costs. Moreover, NFC also shows robustness to sparse inputs, corrupted images, and dynamic scenes.

Physically realistic materials are pivotal in augmenting the realism of 3D assets across various applications and lighting conditions. However, existing 3D assets and generative models often lack authentic material properties. Manual assignment of materials using graphic software is a tedious and time-consuming task. In this paper, we exploit advancements in Multimodal Large Language Models (MLLMs), particularly GPT-4V, to present a novel approach, Make-it-Real: 1) We demonstrate that GPT-4V can effectively recognize and describe materials, allowing the construction of a detailed material library. 2) Utilizing a combination of visual cues and hierarchical text prompts, GPT-4V precisely identifies and aligns materials with the corresponding components of 3D objects. 3) The correctly matched materials are then meticulously applied as reference for the new SVBRDF material generation according to the original diffuse map, significantly enhancing their visual authenticity. Make-it-Real offers a streamlined integration into the 3D content creation workflow, showcasing its utility as an essential tool for developers of 3D assets.

We investigate the leading order correction of anomalous magnetic moment (AMM) to the electron in weak magnetic field and find that the magnetic correction is negative and magnetic field dependent, indicating a magnetic catalysis effect for the electron gas. In the laboratory to measure the g-2, the magnitude of the magnetic field B is several T, correspondingly the magnetic correction to the AMM of electron/muon is around 10^{-34}/10^{-42}, therefore the magnetic correction can be safely neglected in current measurement. However, when the magnitude of the magnetic field strength is comparable with the electron mass, the magnetic correction of electron's AMM will become considerable. This general magnetic correction to charged fermion's AMM can be extended to study QCD matter under strong magnetic field.

We propose a method to control material attributes of objects like roughness, metallic, albedo, and transparency in real images. Our method capitalizes on the generative prior of text-to-image models known for photorealism, employing a scalar value and instructions to alter low-level material properties. Addressing the lack of datasets with controlled material attributes, we generated an object-centric synthetic dataset with physically-based materials. Fine-tuning a modified pre-trained text-to-image model on this synthetic dataset enables us to edit material properties in real-world images while preserving all other attributes. We show the potential application of our model to material edited NeRFs.

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation energies (E_{vac}) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations with reasonable accuracy and show the potential that GNNs are able to capture a functional form for energy predictions. To test this strategy, we developed a DFT dataset of 508 E_{vac} consisting of 3D elemental solids, alloys, oxides, nitrides, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192494 E_{vac} for 55723 materials in the JARVIS-DFT database.

Accurate material retrieval is critical for creating realistic 3D assets. Existing methods rely on datasets that capture shape-invariant and lighting-varied representations of materials, which are scarce and face challenges due to limited diversity and inadequate real-world generalization. Most current approaches adopt traditional image search techniques. They fall short in capturing the unique properties of material spaces, leading to suboptimal performance in retrieval tasks. Addressing these challenges, we introduce MaRI, a framework designed to bridge the feature space gap between synthetic and real-world materials. MaRI constructs a shared embedding space that harmonizes visual and material attributes through a contrastive learning strategy by jointly training an image and a material encoder, bringing similar materials and images closer while separating dissimilar pairs within the feature space. To support this, we construct a comprehensive dataset comprising high-quality synthetic materials rendered with controlled shape variations and diverse lighting conditions, along with real-world materials processed and standardized using material transfer techniques. Extensive experiments demonstrate the superior performance, accuracy, and generalization capabilities of MaRI across diverse and complex material retrieval tasks, outperforming existing methods.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

A growing number of papers are published in the area of superconducting materials science. However, novel text and data mining (TDM) processes are still needed to efficiently access and exploit this accumulated knowledge, paving the way towards data-driven materials design. Herein, we present SuperMat (Superconductor Materials), an annotated corpus of linked data derived from scientific publications on superconductors, which comprises 142 articles, 16052 entities, and 1398 links that are characterised into six categories: the names, classes, and properties of materials; links to their respective superconducting critical temperature (Tc); and parametric conditions such as applied pressure or measurement methods. The construction of SuperMat resulted from a fruitful collaboration between computer scientists and material scientists, and its high quality is ensured through validation by domain experts. The quality of the annotation guidelines was ensured by satisfactory Inter Annotator Agreement (IAA) between the annotators and the domain experts. SuperMat includes the dataset, annotation guidelines, and annotation support tools that use automatic suggestions to help minimise human errors.

We have investigated the effects of strain on two-dimensional square lattices and examined the methods for inducing pseudo-magnetic fields. In both the columnar and staggered pi-flux square lattices, we have found that strain only modulates Fermi velocities rather than inducing pseudo-magnetic fields. However, spatially non-uniform on-site potentials (anisotropic hoppings) can create pseudo-magnetic fields in columnar (staggered) pi-flux square lattices. On the other hand, we demonstrate that strain does induce pseudo-magnetic fields in staggered zero-flux square lattices. By breaking a quarter of the bonds, we clarify that a staggered zero-flux square lattice is topologically equivalent to a honeycomb lattice and displays pseudo-vector potentials and pseudo-Landau levels at the Dirac points.

Realistic simulation of dynamic scenes requires accurately capturing diverse material properties and modeling complex object interactions grounded in physical principles. However, existing methods are constrained to basic material types with limited predictable parameters, making them insufficient to represent the complexity of real-world materials. We introduce a novel approach that leverages multi-modal foundation models and video diffusion to achieve enhanced 4D dynamic scene simulation. Our method utilizes multi-modal models to identify material types and initialize material parameters through image queries, while simultaneously inferring 3D Gaussian splats for detailed scene representation. We further refine these material parameters using video diffusion with a differentiable Material Point Method (MPM) and optical flow guidance rather than render loss or Score Distillation Sampling (SDS) loss. This integrated framework enables accurate prediction and realistic simulation of dynamic interactions in real-world scenarios, advancing both accuracy and flexibility in physics-based simulations.

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

Traditional foundation models are pre-trained on broad datasets to reduce the training resources (e.g., time, energy, labeled samples) needed for fine-tuning a wide range of downstream tasks. However, traditional foundation models struggle with out-of-distribution prediction and can produce outputs that are unrealistic and physically infeasible. We propose the notation of physics-guided foundation models (PGFM), that is, foundation models integrated with broad or general domain (e.g., scientific) physical knowledge applicable to a wide range of downstream tasks.

In this paper we tackle the problem of generating conformers of a molecule in 3D space given its molecular graph. We parameterize these conformers as continuous functions that map elements from the molecular graph to points in 3D space. We then formulate the problem of learning to generate conformers as learning a distribution over these functions using a diffusion generative model, called Molecular Conformer Fields (MCF). Our approach is simple and scalable, and achieves state-of-the-art performance on challenging molecular conformer generation benchmarks while making no assumptions about the explicit structure of molecules (e.g. modeling torsional angles). MCF represents an advance in extending diffusion models to handle complex scientific problems in a conceptually simple, scalable and effective manner.

Neuromorphic spintronics combines two advanced fields in technology, neuromorphic computing and spintronics, to create brain-inspired, efficient computing systems that leverage the unique properties of the electron's spin. In this book chapter, we first introduce both fields - neuromorphic computing and spintronics and then make a case for neuromorphic spintronics. We discuss concrete examples of neuromorphic spintronics, including computing based on fluctuations, artificial neural networks, and reservoir computing, highlighting their potential to revolutionize computational efficiency and functionality.

Driven by the appealing properties of neural fields for storing and communicating 3D data, the problem of directly processing them to address tasks such as classification and part segmentation has emerged and has been investigated in recent works. Early approaches employ neural fields parameterized by shared networks trained on the whole dataset, achieving good task performance but sacrificing reconstruction quality. To improve the latter, later methods focus on individual neural fields parameterized as large Multi-Layer Perceptrons (MLPs), which are, however, challenging to process due to the high dimensionality of the weight space, intrinsic weight space symmetries, and sensitivity to random initialization. Hence, results turn out significantly inferior to those achieved by processing explicit representations, e.g., point clouds or meshes. In the meantime, hybrid representations, in particular based on tri-planes, have emerged as a more effective and efficient alternative to realize neural fields, but their direct processing has not been investigated yet. In this paper, we show that the tri-plane discrete data structure encodes rich information, which can be effectively processed by standard deep-learning machinery. We define an extensive benchmark covering a diverse set of fields such as occupancy, signed/unsigned distance, and, for the first time, radiance fields. While processing a field with the same reconstruction quality, we achieve task performance far superior to frameworks that process large MLPs and, for the first time, almost on par with architectures handling explicit representations.

Self-supervised neural language models have recently achieved unprecedented success, from natural language processing to learning the languages of biological sequences and organic molecules. These models have demonstrated superior performance in the generation, structure classification, and functional predictions for proteins and molecules with learned representations. However, most of the masking-based pre-trained language models are not designed for generative design, and their black-box nature makes it difficult to interpret their design logic. Here we propose BLMM Crystal Transformer, a neural network based probabilistic generative model for generative and tinkering design of inorganic materials. Our model is built on the blank filling language model for text generation and has demonstrated unique advantages in learning the "materials grammars" together with high-quality generation, interpretability, and data efficiency. It can generate chemically valid materials compositions with as high as 89.7\% charge neutrality and 84.8\% balanced electronegativity, which are more than 4 and 8 times higher compared to a pseudo random sampling baseline. The probabilistic generation process of BLMM allows it to recommend tinkering operations based on learned materials chemistry and makes it useful for materials doping. Combined with the TCSP crysal structure prediction algorithm, We have applied our model to discover a set of new materials as validated using DFT calculations. Our work thus brings the unsupervised transformer language models based generative artificial intelligence to inorganic materials. A user-friendly web app has been developed for computational materials doping and can be accessed freely at www.materialsatlas.org/blmtinker.

We study the problem of reconstructing 3D feature curves of an object from a set of calibrated multi-view images. To do so, we learn a neural implicit field representing the density distribution of 3D edges which we refer to as Neural Edge Field (NEF). Inspired by NeRF, NEF is optimized with a view-based rendering loss where a 2D edge map is rendered at a given view and is compared to the ground-truth edge map extracted from the image of that view. The rendering-based differentiable optimization of NEF fully exploits 2D edge detection, without needing a supervision of 3D edges, a 3D geometric operator or cross-view edge correspondence. Several technical designs are devised to ensure learning a range-limited and view-independent NEF for robust edge extraction. The final parametric 3D curves are extracted from NEF with an iterative optimization method. On our benchmark with synthetic data, we demonstrate that NEF outperforms existing state-of-the-art methods on all metrics. Project page: https://yunfan1202.github.io/NEF/.

Neural fields, a category of neural networks trained to represent high-frequency signals, have gained significant attention in recent years due to their impressive performance in modeling complex 3D data, especially large neural signed distance (SDFs) or radiance fields (NeRFs) via a single multi-layer perceptron (MLP). However, despite the power and simplicity of representing signals with an MLP, these methods still face challenges when modeling large and complex temporal signals due to the limited capacity of MLPs. In this paper, we propose an effective approach to address this limitation by incorporating temporal residual layers into neural fields, dubbed ResFields, a novel class of networks specifically designed to effectively represent complex temporal signals. We conduct a comprehensive analysis of the properties of ResFields and propose a matrix factorization technique to reduce the number of trainable parameters and enhance generalization capabilities. Importantly, our formulation seamlessly integrates with existing techniques and consistently improves results across various challenging tasks: 2D video approximation, dynamic shape modeling via temporal SDFs, and dynamic NeRF reconstruction. Lastly, we demonstrate the practical utility of ResFields by showcasing its effectiveness in capturing dynamic 3D scenes from sparse sensory inputs of a lightweight capture system.

Matbench Discovery simulates the deployment of machine learning (ML) energy models in a high-throughput search for stable inorganic crystals. We address the disconnect between (i) thermodynamic stability and formation energy and (ii) in-domain vs out-of-distribution performance. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with further insights into trade-offs between various performance metrics. To answer the question which ML methodology performs best at materials discovery, our initial release explores a variety of models including random forests, graph neural networks (GNN), one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials (UIP). Ranked best-to-worst by their test set F1 score on thermodynamic stability prediction, we find CHGNet > M3GNet > MACE > ALIGNN > MEGNet > CGCNN > CGCNN+P > Wrenformer > BOWSR > Voronoi tessellation fingerprints with random forest. The top 3 models are UIPs, the winning methodology for ML-guided materials discovery, achieving F1 scores of ~0.6 for crystal stability classification and discovery acceleration factors (DAF) of up to 5x on the first 10k most stable predictions compared to dummy selection from our test set. We also highlight a sharp disconnect between commonly used global regression metrics and more task-relevant classification metrics. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV/atom above the convex hull where most materials are. Our results highlight the need to focus on classification metrics that actually correlate with improved stability hit rate.

Although Maxwell discovered the physical laws of electromagnetic waves 160 years ago, how to precisely model the propagation of an RF signal in an electrically large and complex environment remains a long-standing problem. The difficulty is in the complex interactions between the RF signal and the obstacles (e.g., reflection, diffraction, etc.). Inspired by the great success of using a neural network to describe the optical field in computer vision, we propose a neural radio-frequency radiance field, NeRF^2, which represents a continuous volumetric scene function that makes sense of an RF signal's propagation. Particularly, after training with a few signal measurements, NeRF^2 can tell how/what signal is received at any position when it knows the position of a transmitter. As a physical-layer neural network, NeRF^2 can take advantage of the learned statistic model plus the physical model of ray tracing to generate a synthetic dataset that meets the training demands of application-layer artificial neural networks (ANNs). Thus, we can boost the performance of ANNs by the proposed turbo-learning, which mixes the true and synthetic datasets to intensify the training. Our experiment results show that turbo-learning can enhance performance with an approximate 50% increase. We also demonstrate the power of NeRF^2 in the field of indoor localization and 5G MIMO.

The application of superconducting materials is becoming more and more widespread. Traditionally, the discovery of new superconducting materials relies on the experience of experts and a large number of "trial and error" experiments, which not only increases the cost of experiments but also prolongs the period of discovering new superconducting materials. In recent years, machine learning has been increasingly applied to materials science. Based on this, this manuscript proposes the use of XGBoost model to identify superconductors; the first application of deep forest model to predict the critical temperature of superconductors; the first application of deep forest to predict the band gap of materials; and application of a new sub-network model to predict the Fermi energy level of materials. Compared with our known similar literature, all the above algorithms reach state-of-the-art. Finally, this manuscript uses the above models to search the COD public dataset and identify 50 candidate superconducting materials with possible critical temperature greater than 90 K.

We present 850 {\mu}m thermal dust polarization observations with a resolution of 14.4"(~ 0.13 pc) towards an infrared dark cloud G16.96+0.27 using JCMT/POL-2. The average magnetic field orientation, which roughly agrees with the larger-scale magnetic field orientation traced by the Planck 353 GHz data, is approximately perpendicular to the filament structure. The estimated plane-of-sky magnetic field strength is ~ 96 {\mu}G and ~ 60 {\mu}G using two variants of the Davis-Chandrasekhar-Fermi methods. We calculate the virial and magnetic critical parameters to evaluate the relative importance of gravity, the magnetic field, and turbulence. The magnetic field and turbulence are both weaker than gravity, but magnetic fields and turbulence together are equal to gravity, suggesting that G16.96+0.27 is in a quasi-equilibrium state. The cloud-magnetic-field alignment is found to have a trend moving away from perpendicularity in the dense regions, which may serve as a tracer of potential fragmentation in such quiescent filaments.

Deep learning methods for material property prediction have been widely explored to advance materials discovery. However, the prevailing pre-train then fine-tune paradigm often fails to address the inherent diversity and disparity of material tasks. To overcome these challenges, we introduce MoMa, a Modular framework for Materials that first trains specialized modules across a wide range of tasks and then adaptively composes synergistic modules tailored to each downstream scenario. Evaluation across 17 datasets demonstrates the superiority of MoMa, with a substantial 14% average improvement over the strongest baseline. Few-shot and continual learning experiments further highlight MoMa's potential for real-world applications. Pioneering a new paradigm of modular material learning, MoMa will be open-sourced to foster broader community collaboration.

Modeling the hand-object (HO) interaction not only requires estimation of the HO pose, but also pays attention to the contact due to their interaction. Significant progress has been made in estimating hand and object separately with deep learning methods, simultaneous HO pose estimation and contact modeling has not yet been fully explored. In this paper, we present an explicit contact representation namely Contact Potential Field (CPF), and a learning-fitting hybrid framework namely MIHO to Modeling the Interaction of Hand and Object. In CPF, we treat each contacting HO vertex pair as a spring-mass system. Hence the whole system forms a potential field with minimal elastic energy at the grasp position. Extensive experiments on the two commonly used benchmarks have demonstrated that our method can achieve state-of-the-art in several reconstruction metrics, and allow us to produce more physically plausible HO pose even when the ground-truth exhibits severe interpenetration or disjointedness. Our code is available at https://github.com/lixiny/CPF.

Machine Learning Force Fields (MLFFs) are a promising alternative to expensive ab initio quantum mechanical molecular simulations. Given the diversity of chemical spaces that are of interest and the cost of generating new data, it is important to understand how MLFFs generalize beyond their training distributions. In order to characterize and better understand distribution shifts in MLFFs, we conduct diagnostic experiments on chemical datasets, revealing common shifts that pose significant challenges, even for large foundation models trained on extensive data. Based on these observations, we hypothesize that current supervised training methods inadequately regularize MLFFs, resulting in overfitting and learning poor representations of out-of-distribution systems. We then propose two new methods as initial steps for mitigating distribution shifts for MLFFs. Our methods focus on test-time refinement strategies that incur minimal computational cost and do not use expensive ab initio reference labels. The first strategy, based on spectral graph theory, modifies the edges of test graphs to align with graph structures seen during training. Our second strategy improves representations for out-of-distribution systems at test-time by taking gradient steps using an auxiliary objective, such as a cheap physical prior. Our test-time refinement strategies significantly reduce errors on out-of-distribution systems, suggesting that MLFFs are capable of and can move towards modeling diverse chemical spaces, but are not being effectively trained to do so. Our experiments establish clear benchmarks for evaluating the generalization capabilities of the next generation of MLFFs. Our code is available at https://tkreiman.github.io/projects/mlff_distribution_shifts/.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

With the introduction of Neural Radiance Fields (NeRFs), novel view synthesis has recently made a big leap forward. At the core, NeRF proposes that each 3D point can emit radiance, allowing to conduct view synthesis using differentiable volumetric rendering. While neural radiance fields can accurately represent 3D scenes for computing the image rendering, 3D meshes are still the main scene representation supported by most computer graphics and simulation pipelines, enabling tasks such as real time rendering and physics-based simulations. Obtaining 3D meshes from neural radiance fields still remains an open challenge since NeRFs are optimized for view synthesis, not enforcing an accurate underlying geometry on the radiance field. We thus propose a novel compact and flexible architecture that enables easy 3D surface reconstruction from any NeRF-driven approach. Upon having trained the radiance field, we distill the volumetric 3D representation into a Signed Surface Approximation Network, allowing easy extraction of the 3D mesh and appearance. Our final 3D mesh is physically accurate and can be rendered in real time on an array of devices.

Accurate and comprehensive material databases extracted from research papers are critical for materials science and engineering but require significant human effort to develop. In this paper we present a simple method of extracting materials data from full texts of research papers suitable for quickly developing modest-sized databases. The method requires minimal to no coding, prior knowledge about the extracted property, or model training, and provides high recall and almost perfect precision in the resultant database. The method is fully automated except for one human-assisted step, which typically requires just a few hours of human labor. The method builds on top of natural language processing and large general language models but can work with almost any such model. The language models GPT-3/3.5, bart and DeBERTaV3 are evaluated here for comparison. We provide a detailed detailed analysis of the methods performance in extracting bulk modulus data, obtaining up to 90% precision at 96% recall, depending on the amount of human effort involved. We then demonstrate the methods broader effectiveness by developing a database of critical cooling rates for metallic glasses.

Neural rendering combines ideas from classical computer graphics and machine learning to synthesize images from real-world observations. NeRF, short for Neural Radiance Fields, is a recent innovation that uses AI algorithms to create 3D objects from 2D images. By leveraging an interpolation approach, NeRF can produce new 3D reconstructed views of complicated scenes. Rather than directly restoring the whole 3D scene geometry, NeRF generates a volumetric representation called a ``radiance field,'' which is capable of creating color and density for every point within the relevant 3D space. The broad appeal and notoriety of NeRF make it imperative to examine the existing research on the topic comprehensively. While previous surveys on 3D rendering have primarily focused on traditional computer vision-based or deep learning-based approaches, only a handful of them discuss the potential of NeRF. However, such surveys have predominantly focused on NeRF's early contributions and have not explored its full potential. NeRF is a relatively new technique continuously being investigated for its capabilities and limitations. This survey reviews recent advances in NeRF and categorizes them according to their architectural designs, especially in the field of novel view synthesis.

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials discovery and design by more effectively exploring the chemical space compared to other computational methods or by trial-and-error. While substantial progress has been made on AI for materials data, benchmarks, and models, a barrier that has emerged is the lack of publicly available training data and open pre-trained models. To address this, we present a Meta FAIR release of the Open Materials 2024 (OMat24) large-scale open dataset and an accompanying set of pre-trained models. OMat24 contains over 110 million density functional theory (DFT) calculations focused on structural and compositional diversity. Our EquiformerV2 models achieve state-of-the-art performance on the Matbench Discovery leaderboard and are capable of predicting ground-state stability and formation energies to an F1 score above 0.9 and an accuracy of 20 meV/atom, respectively. We explore the impact of model size, auxiliary denoising objectives, and fine-tuning on performance across a range of datasets including OMat24, MPtraj, and Alexandria. The open release of the OMat24 dataset and models enables the research community to build upon our efforts and drive further advancements in AI-assisted materials science.

We propose a new representation for encoding 3D shapes as neural fields. The representation is designed to be compatible with the transformer architecture and to benefit both shape reconstruction and shape generation. Existing works on neural fields are grid-based representations with latents defined on a regular grid. In contrast, we define latents on irregular grids, enabling our representation to be sparse and adaptive. In the context of shape reconstruction from point clouds, our shape representation built on irregular grids improves upon grid-based methods in terms of reconstruction accuracy. For shape generation, our representation promotes high-quality shape generation using auto-regressive probabilistic models. We show different applications that improve over the current state of the art. First, we show results for probabilistic shape reconstruction from a single higher resolution image. Second, we train a probabilistic model conditioned on very low resolution images. Third, we apply our model to category-conditioned generation. All probabilistic experiments confirm that we are able to generate detailed and high quality shapes to yield the new state of the art in generative 3D shape modeling.

We use two-dimensional particle-in-cell simulations to investigate the generation and evolution of the magnetic field associated with the propagation of a jet for various initial conditions. We demonstrate that, in general, the magnetic field is initially grown by the Weibel and Mushroom instabilities. However, the field is saturated by the Alfv'en current limit. For initially non-magnetized plasma, we show that the growth of the magnetic field is delayed when the matter density of the jet environment is lower, which are in agreement with simple analytical predictions. We show that the higher Lorentz factor (gtrsim 2) prevents rapid growth of the magnetic fields. When the initial field is troidal, the position of the magnetic filaments moves away from the jet as the field strength increases. The axial initial field helps the jet maintain its shape more effectively than the troidal initial field.

With copper-substituted lead apatite below room temperature, we observe diamagnetic dc magnetization under magnetic field of 25 Oe with remarkable bifurcation between zero-field-cooling and field-cooling measurements, and under 200 Oe it changes to be paramagnetism. A glassy memory effect is found during cooling. Typical hysteresis loops for superconductors are detected below 250 K, along with an asymmetry between forward and backward sweep of magnetic field. Our experiment suggests at room temperature the Meissner effect is possibly present in this material.

We introduce Orb, a family of universal interatomic potentials for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials and, upon release, represented a 31% reduction in error over other methods on the Matbench Discovery benchmark. We explore several aspects of foundation model development for materials, with a focus on diffusion pretraining. We evaluate Orb as a model for geometry optimization, Monte Carlo and molecular dynamics simulations.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonics-based communication. The search for materials with large electro-optic coefficients and low optical loss is critical to increase the efficiency and minimize the size of electro-optic devices. We present a semi-empirical method to compute the electro-optic coefficients of ferroelectric materials by combining first-principles density-functional theory calculations with Landau-Devonshire phenomenological modeling. We apply the method to study the electro-optic constants, also called Pockels coefficients, of three paradigmatic ferroelectric oxides: BaTiO3, LiNbO3, and LiTaO3. We present their temperature-, frequency- and strain-dependent electro-optic tensors calculated using our method. The predicted electro-optic constants agree with the experimental results, where available, and provide benchmarks for experimental verification.

Probe branes with finite worldvolume electric flux in the background created by a stack of Dp branes describe holographically strongly interacting fundamental matter at finite density. We identify two quantities whose leading low temperature behavior is independent of the dimensionality of the probe branes: specific heat and DC conductivity. This behavior can be inferred from the dynamics of the fundamental strings which provide a good description of the probe branes in the regime of low temperatures and finite densities. We also comment on the speed of sound on the branes and the temperature dependence of DC conductivity at vanishing charge density.

Neural Radiance Field (NeRF), a new novel view synthesis with implicit scene representation has taken the field of Computer Vision by storm. As a novel view synthesis and 3D reconstruction method, NeRF models find applications in robotics, urban mapping, autonomous navigation, virtual reality/augmented reality, and more. Since the original paper by Mildenhall et al., more than 250 preprints were published, with more than 100 eventually being accepted in tier one Computer Vision Conferences. Given NeRF popularity and the current interest in this research area, we believe it necessary to compile a comprehensive survey of NeRF papers from the past two years, which we organized into both architecture, and application based taxonomies. We also provide an introduction to the theory of NeRF based novel view synthesis, and a benchmark comparison of the performance and speed of key NeRF models. By creating this survey, we hope to introduce new researchers to NeRF, provide a helpful reference for influential works in this field, as well as motivate future research directions with our discussion section.

Recently, significant advancements have been made in the reconstruction and generation of 3D assets, including static cases and those with physical interactions. To recover the physical properties of 3D assets, existing methods typically assume that all materials belong to a specific predefined category (e.g., elasticity). However, such assumptions ignore the complex composition of multiple heterogeneous objects in real scenarios and tend to render less physically plausible animation given a wider range of objects. We propose OmniPhysGS for synthesizing a physics-based 3D dynamic scene composed of more general objects. A key design of OmniPhysGS is treating each 3D asset as a collection of constitutive 3D Gaussians. For each Gaussian, its physical material is represented by an ensemble of 12 physical domain-expert sub-models (rubber, metal, honey, water, etc.), which greatly enhances the flexibility of the proposed model. In the implementation, we define a scene by user-specified prompts and supervise the estimation of material weighting factors via a pretrained video diffusion model. Comprehensive experiments demonstrate that OmniPhysGS achieves more general and realistic physical dynamics across a broader spectrum of materials, including elastic, viscoelastic, plastic, and fluid substances, as well as interactions between different materials. Our method surpasses existing methods by approximately 3% to 16% in metrics of visual quality and text alignment.

Autferroics, recently proposed as a sister branch of multiferroics, exhibit strong intrinsic magnetoelectricity, but ferroelectricity and magnetism are mutually exclusive rather than coexisting. Here, a general model is considered based on the Landau theory, to clarify the distinction between multi and autferroics by qualitative change-rotation in Landau free energy landscape and in particular phase mapping. The TiGeSe_3 exemplifies a factual material, whose first-principles computed Landau coefficients predict its autferroicity. Our investigations pave the way for an alternative avenue in the pursuit of intrinsically strong magnetoelectrics.

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.

We present MatSwap, a method to transfer materials to designated surfaces in an image photorealistically. Such a task is non-trivial due to the large entanglement of material appearance, geometry, and lighting in a photograph. In the literature, material editing methods typically rely on either cumbersome text engineering or extensive manual annotations requiring artist knowledge and 3D scene properties that are impractical to obtain. In contrast, we propose to directly learn the relationship between the input material -- as observed on a flat surface -- and its appearance within the scene, without the need for explicit UV mapping. To achieve this, we rely on a custom light- and geometry-aware diffusion model. We fine-tune a large-scale pre-trained text-to-image model for material transfer using our synthetic dataset, preserving its strong priors to ensure effective generalization to real images. As a result, our method seamlessly integrates a desired material into the target location in the photograph while retaining the identity of the scene. We evaluate our method on synthetic and real images and show that it compares favorably to recent work both qualitatively and quantitatively. We will release our code and data upon publication.

Existing Neural Radiance Fields (NeRF) methods suffer from the existence of reflective objects, often resulting in blurry or distorted rendering. Instead of calculating a single radiance field, we propose a multi-space neural radiance field (MS-NeRF) that represents the scene using a group of feature fields in parallel sub-spaces, which leads to a better understanding of the neural network toward the existence of reflective and refractive objects. Our multi-space scheme works as an enhancement to existing NeRF methods, with only small computational overheads needed for training and inferring the extra-space outputs. We demonstrate the superiority and compatibility of our approach using three representative NeRF-based models, i.e., NeRF, Mip-NeRF, and Mip-NeRF 360. Comparisons are performed on a novelly constructed dataset consisting of 25 synthetic scenes and 7 real captured scenes with complex reflection and refraction, all having 360-degree viewpoints. Extensive experiments show that our approach significantly outperforms the existing single-space NeRF methods for rendering high-quality scenes concerned with complex light paths through mirror-like objects. Our code and dataset will be publicly available at https://zx-yin.github.io/msnerf.

Constructing a 3D scene capable of accommodating open-ended language queries, is a pivotal pursuit, particularly within the domain of robotics. Such technology facilitates robots in executing object manipulations based on human language directives. To tackle this challenge, some research efforts have been dedicated to the development of language-embedded implicit fields. However, implicit fields (e.g. NeRF) encounter limitations due to the necessity of processing a large number of input views for reconstruction, coupled with their inherent inefficiencies in inference. Thus, we present the GaussianGrasper, which utilizes 3D Gaussian Splatting to explicitly represent the scene as a collection of Gaussian primitives. Our approach takes a limited set of RGB-D views and employs a tile-based splatting technique to create a feature field. In particular, we propose an Efficient Feature Distillation (EFD) module that employs contrastive learning to efficiently and accurately distill language embeddings derived from foundational models. With the reconstructed geometry of the Gaussian field, our method enables the pre-trained grasping model to generate collision-free grasp pose candidates. Furthermore, we propose a normal-guided grasp module to select the best grasp pose. Through comprehensive real-world experiments, we demonstrate that GaussianGrasper enables robots to accurately query and grasp objects with language instructions, providing a new solution for language-guided manipulation tasks. Data and codes can be available at https://github.com/MrSecant/GaussianGrasper.

Neural fields excel in computer vision and robotics due to their ability to understand the 3D visual world such as inferring semantics, geometry, and dynamics. Given the capabilities of neural fields in densely representing a 3D scene from 2D images, we ask the question: Can we scale their self-supervised pretraining, specifically using masked autoencoders, to generate effective 3D representations from posed RGB images. Owing to the astounding success of extending transformers to novel data modalities, we employ standard 3D Vision Transformers to suit the unique formulation of NeRFs. We leverage NeRF's volumetric grid as a dense input to the transformer, contrasting it with other 3D representations such as pointclouds where the information density can be uneven, and the representation is irregular. Due to the difficulty of applying masked autoencoders to an implicit representation, such as NeRF, we opt for extracting an explicit representation that canonicalizes scenes across domains by employing the camera trajectory for sampling. Our goal is made possible by masking random patches from NeRF's radiance and density grid and employing a standard 3D Swin Transformer to reconstruct the masked patches. In doing so, the model can learn the semantic and spatial structure of complete scenes. We pretrain this representation at scale on our proposed curated posed-RGB data, totaling over 1.8 million images. Once pretrained, the encoder is used for effective 3D transfer learning. Our novel self-supervised pretraining for NeRFs, NeRF-MAE, scales remarkably well and improves performance on various challenging 3D tasks. Utilizing unlabeled posed 2D data for pretraining, NeRF-MAE significantly outperforms self-supervised 3D pretraining and NeRF scene understanding baselines on Front3D and ScanNet datasets with an absolute performance improvement of over 20% AP50 and 8% AP25 for 3D object detection.

The increasing demand for high-quality 3D assets across various industries necessitates efficient and automated 3D content creation. Despite recent advancements in 3D generative models, existing methods still face challenges with optimization speed, geometric fidelity, and the lack of assets for physically based rendering (PBR). In this paper, we introduce 3DTopia-XL, a scalable native 3D generative model designed to overcome these limitations. 3DTopia-XL leverages a novel primitive-based 3D representation, PrimX, which encodes detailed shape, albedo, and material field into a compact tensorial format, facilitating the modeling of high-resolution geometry with PBR assets. On top of the novel representation, we propose a generative framework based on Diffusion Transformer (DiT), which comprises 1) Primitive Patch Compression, 2) and Latent Primitive Diffusion. 3DTopia-XL learns to generate high-quality 3D assets from textual or visual inputs. We conduct extensive qualitative and quantitative experiments to demonstrate that 3DTopia-XL significantly outperforms existing methods in generating high-quality 3D assets with fine-grained textures and materials, efficiently bridging the quality gap between generative models and real-world applications.

We present a novel pipeline for learning high-quality triangular human avatars from multi-view videos. Recent methods for avatar learning are typically based on neural radiance fields (NeRF), which is not compatible with traditional graphics pipeline and poses great challenges for operations like editing or synthesizing under different environments. To overcome these limitations, our method represents the avatar with an explicit triangular mesh extracted from an implicit SDF field, complemented by an implicit material field conditioned on given poses. Leveraging this triangular avatar representation, we incorporate physics-based rendering to accurately decompose geometry and texture. To enhance both the geometric and appearance details, we further employ a 2D UNet as the network backbone and introduce pseudo normal ground-truth as additional supervision. Experiments show that our method can learn triangular avatars with high-quality geometry reconstruction and plausible material decomposition, inherently supporting editing, manipulation or relighting operations.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

The Sherrington-Kirkpatrick spin-glass model used the replica symmetry method to find the phase transition of the system. In 1979-1980, Parisi proposed a solution based on replica symmetry breaking (RSB), which allowed him to identify the underlying phases of complex systems such as spin-glasses. Regardless of the method used for detection, the intrinsic phase of a system exists whether or not replicas are considered. We introduce a single replica method of spin-glass phase detection using the field's variation experienced by each spin in a system configuration. This method focuses on a single replica with quenched random couplings. Each spin inevitably observes a different field from the others. Our results show that the mean and variance of fields named "Spontaneous Configurational Field" experienced by spins are suitable indicators to explore different ferromagnetic, paramagnetic, and mixed phases. To classify different phases of the system with defined indicators we have developed an algorithm based on machine learning to analyze the desired samples.

It stands to reason that the amount and the quality of data is of key importance for setting up accurate AI-driven models. Among others, a fundamental aspect to consider is the bias introduced during sample selection in database generation. This is particularly relevant when a model is trained on a specialized dataset to predict a property of interest, and then applied to forecast the same property over samples having a completely different genesis. Indeed, the resulting biased model will likely produce unreliable predictions for many of those out-of-the-box samples. Neglecting such an aspect may hinder the AI-based discovery process, even when high quality, sufficiently large and highly reputable data sources are available. In this regard, with superconducting and thermoelectric materials as two prototypical case studies in the field of energy material discovery, we present and validate a new method (based on a classification strategy) capable of detecting, quantifying and circumventing the presence of cross-domain data bias.

Geometric camera calibration is often required for applications that understand the perspective of the image. We propose perspective fields as a representation that models the local perspective properties of an image. Perspective Fields contain per-pixel information about the camera view, parameterized as an up vector and a latitude value. This representation has a number of advantages as it makes minimal assumptions about the camera model and is invariant or equivariant to common image editing operations like cropping, warping, and rotation. It is also more interpretable and aligned with human perception. We train a neural network to predict Perspective Fields and the predicted Perspective Fields can be converted to calibration parameters easily. We demonstrate the robustness of our approach under various scenarios compared with camera calibration-based methods and show example applications in image compositing.

The last decade has witnessed the success of deep learning and the surge of publicly released trained models, which necessitates the quantification of the model functional distance for various purposes. However, quantifying the model functional distance is always challenging due to the opacity in inner workings and the heterogeneity in architectures or tasks. Inspired by the concept of "field" in physics, in this work we introduce Model Gradient Field (abbr. ModelGiF) to extract homogeneous representations from the heterogeneous pre-trained models. Our main assumption underlying ModelGiF is that each pre-trained deep model uniquely determines a ModelGiF over the input space. The distance between models can thus be measured by the similarity between their ModelGiFs. We validate the effectiveness of the proposed ModelGiF with a suite of testbeds, including task relatedness estimation, intellectual property protection, and model unlearning verification. Experimental results demonstrate the versatility of the proposed ModelGiF on these tasks, with significantly superiority performance to state-of-the-art competitors. Codes are available at https://github.com/zju-vipa/modelgif.

We introduce 3DShape2VecSet, a novel shape representation for neural fields designed for generative diffusion models. Our shape representation can encode 3D shapes given as surface models or point clouds, and represents them as neural fields. The concept of neural fields has previously been combined with a global latent vector, a regular grid of latent vectors, or an irregular grid of latent vectors. Our new representation encodes neural fields on top of a set of vectors. We draw from multiple concepts, such as the radial basis function representation and the cross attention and self-attention function, to design a learnable representation that is especially suitable for processing with transformers. Our results show improved performance in 3D shape encoding and 3D shape generative modeling tasks. We demonstrate a wide variety of generative applications: unconditioned generation, category-conditioned generation, text-conditioned generation, point-cloud completion, and image-conditioned generation.

In recent decades, a growing number of discoveries in fields of mathematics have been assisted by computer algorithms, primarily for exploring large parameter spaces that humans would take too long to investigate. As computers and algorithms become more powerful, an intriguing possibility arises - the interplay between human intuition and computer algorithms can lead to discoveries of novel mathematical concepts that would otherwise remain elusive. To realize this perspective, we have developed a massively parallel computer algorithm that discovers an unprecedented number of continued fraction formulas for fundamental mathematical constants. The sheer number of formulas discovered by the algorithm unveils a novel mathematical structure that we call the conservative matrix field. Such matrix fields (1) unify thousands of existing formulas, (2) generate infinitely many new formulas, and most importantly, (3) lead to unexpected relations between different mathematical constants, including multiple integer values of the Riemann zeta function. Conservative matrix fields also enable new mathematical proofs of irrationality. In particular, we can use them to generalize the celebrated proof by Ap\'ery for the irrationality of zeta(3). Utilizing thousands of personal computers worldwide, our computer-supported research strategy demonstrates the power of experimental mathematics, highlighting the prospects of large-scale computational approaches to tackle longstanding open problems and discover unexpected connections across diverse fields of science.

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability. Here, we present an elegant way to make their reasoning transparent. Human-readable text-based descriptions automatically generated within a suite of open-source tools are proposed as materials representation. Transformer language models pretrained on 2 million peer-reviewed articles take as input well-known terms, e.g., chemical composition, crystal symmetry, and site geometry. Our approach outperforms crystal graph networks by classifying four out of five analyzed properties if one considers all available reference data. Moreover, fine-tuned text-based models show high accuracy in the ultra-small data limit. Explanations of their internal machinery are produced using local interpretability techniques and are faithful and consistent with domain expert rationales. This language-centric framework makes accurate property predictions accessible to people without artificial-intelligence expertise.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm^3 on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

Quantitative microstructural characterization is fundamental to materials science, where electron micrograph (EM) provides indispensable high-resolution insights. However, progress in deep learning-based EM characterization has been hampered by the scarcity of large-scale, diverse, and expert-annotated datasets, due to acquisition costs, privacy concerns, and annotation complexity. To address this issue, we introduce UniEM-3M, the first large-scale and multimodal EM dataset for instance-level understanding. It comprises 5,091 high-resolution EMs, about 3 million instance segmentation labels, and image-level attribute-disentangled textual descriptions, a subset of which will be made publicly available. Furthermore, we are also releasing a text-to-image diffusion model trained on the entire collection to serve as both a powerful data augmentation tool and a proxy for the complete data distribution. To establish a rigorous benchmark, we evaluate various representative instance segmentation methods on the complete UniEM-3M and present UniEM-Net as a strong baseline model. Quantitative experiments demonstrate that this flow-based model outperforms other advanced methods on this challenging benchmark. Our multifaceted release of a partial dataset, a generative model, and a comprehensive benchmark -- available at huggingface -- will significantly accelerate progress in automated materials analysis.

Property prediction plays an important role in material discovery. As an initial step to eventually develop a foundation model for material science, we introduce a new autoencoder called the MHG-GNN, which combines graph neural network (GNN) with Molecular Hypergraph Grammar (MHG). Results on a variety of property prediction tasks with diverse materials show that MHG-GNN is promising.

Machine learning force fields (MLFF) have been proposed to accelerate molecular dynamics (MD) simulation, which finds widespread applications in chemistry and biomedical research. Even for the most data-efficient MLFFs, reaching chemical accuracy can require hundreds of frames of force and energy labels generated by expensive quantum mechanical algorithms, which may scale as O(n^3) to O(n^7), with n proportional to the number of basis functions. To address this issue, we propose a multi-stage computational framework -- ASTEROID, which lowers the data cost of MLFFs by leveraging a combination of cheap inaccurate data and expensive accurate data. The motivation behind ASTEROID is that inaccurate data, though incurring large bias, can help capture the sophisticated structures of the underlying force field. Therefore, we first train a MLFF model on a large amount of inaccurate training data, employing a bias-aware loss function to prevent the model from overfitting tahe potential bias of this data. We then fine-tune the obtained model using a small amount of accurate training data, which preserves the knowledge learned from the inaccurate training data while significantly improving the model's accuracy. Moreover, we propose a variant of ASTEROID based on score matching for the setting where the inaccurate training data are unlabeled. Extensive experiments on MD datasets and downstream tasks validate the efficacy of ASTEROID. Our code and data are available at https://github.com/abukharin3/asteroid.

We present a learning-based system for rapid mass-scale material synthesis that is useful for novice and expert users alike. The user preferences are learned via Gaussian Process Regression and can be easily sampled for new recommendations. Typically, each recommendation takes 40-60 seconds to render with global illumination, which makes this process impracticable for real-world workflows. Our neural network eliminates this bottleneck by providing high-quality image predictions in real time, after which it is possible to pick the desired materials from a gallery and assign them to a scene in an intuitive manner. Workflow timings against Disney's "principled" shader reveal that our system scales well with the number of sought materials, thus empowering even novice users to generate hundreds of high-quality material models without any expertise in material modeling. Similarly, expert users experience a significant decrease in the total modeling time when populating a scene with materials. Furthermore, our proposed solution also offers controllable recommendations and a novel latent space variant generation step to enable the real-time fine-tuning of materials without requiring any domain expertise.

Advancements in machine learning and artificial intelligence are transforming materials discovery. Yet, the availability of structured experimental data remains a bottleneck. The vast corpus of scientific literature presents a valuable and rich resource of such data. However, manual dataset creation from these resources is challenging due to issues in maintaining quality and consistency, scalability limitations, and the risk of human error and bias. Therefore, in this work, we develop a chemist AI agent, powered by large language models (LLMs), to overcome these challenges by autonomously creating structured datasets from natural language text, ranging from sentences and paragraphs to extensive scientific research articles. Our chemist AI agent, Eunomia, can plan and execute actions by leveraging the existing knowledge from decades of scientific research articles, scientists, the Internet and other tools altogether. We benchmark the performance of our approach in three different information extraction tasks with various levels of complexity, including solid-state impurity doping, metal-organic framework (MOF) chemical formula, and property relations. Our results demonstrate that our zero-shot agent, with the appropriate tools, is capable of attaining performance that is either superior or comparable to the state-of-the-art fine-tuned materials information extraction methods. This approach simplifies compilation of machine learning-ready datasets for various materials discovery applications, and significantly ease the accessibility of advanced natural language processing tools for novice users in natural language. The methodology in this work is developed as an open-source software on https://github.com/AI4ChemS/Eunomia.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

We learn a latent space for easy capture, consistent interpolation, and efficient reproduction of visual material appearance. When users provide a photo of a stationary natural material captured under flashlight illumination, first it is converted into a latent material code. Then, in the second step, conditioned on the material code, our method produces an infinite and diverse spatial field of BRDF model parameters (diffuse albedo, normals, roughness, specular albedo) that subsequently allows rendering in complex scenes and illuminations, matching the appearance of the input photograph. Technically, we jointly embed all flash images into a latent space using a convolutional encoder, and -- conditioned on these latent codes -- convert random spatial fields into fields of BRDF parameters using a convolutional neural network (CNN). We condition these BRDF parameters to match the visual characteristics (statistics and spectra of visual features) of the input under matching light. A user study compares our approach favorably to previous work, even those with access to BRDF supervision.

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

We present Material Anything, a fully-automated, unified diffusion framework designed to generate physically-based materials for 3D objects. Unlike existing methods that rely on complex pipelines or case-specific optimizations, Material Anything offers a robust, end-to-end solution adaptable to objects under diverse lighting conditions. Our approach leverages a pre-trained image diffusion model, enhanced with a triple-head architecture and rendering loss to improve stability and material quality. Additionally, we introduce confidence masks as a dynamic switcher within the diffusion model, enabling it to effectively handle both textured and texture-less objects across varying lighting conditions. By employing a progressive material generation strategy guided by these confidence masks, along with a UV-space material refiner, our method ensures consistent, UV-ready material outputs. Extensive experiments demonstrate our approach outperforms existing methods across a wide range of object categories and lighting conditions.

The development of radiance fields (RF), such as 3D Gaussian Splatting (3DGS) and Neural Radiance Fields (NeRF), has revolutionized interactive photorealistic view synthesis and presents enormous opportunities for XR research and applications. However, despite the exponential growth of RF research, RF-related contributions to the XR community remain sparse. To better understand this research gap, we performed a systematic survey of current RF literature to analyze (i) how RF is envisioned for XR applications, (ii) how they have already been implemented, and (iii) the remaining research gaps. We collected 365 RF contributions related to XR from computer vision, computer graphics, robotics, multimedia, human-computer interaction, and XR communities, seeking to answer the above research questions. Among the 365 papers, we performed an analysis of 66 papers that already addressed a detailed aspect of RF research for XR. With this survey, we extended and positioned XR-specific RF research topics in the broader RF research field and provide a helpful resource for the XR community to navigate within the rapid development of RF research.

Physically-based rendering (PBR) has become a cornerstone in modern computer graphics, enabling realistic material representation and lighting interactions in 3D scenes. In this paper, we present MaterialMVP, a novel end-to-end model for generating PBR textures from 3D meshes and image prompts, addressing key challenges in multi-view material synthesis. Our approach leverages Reference Attention to extract and encode informative latent from the input reference images, enabling intuitive and controllable texture generation. We also introduce a Consistency-Regularized Training strategy to enforce stability across varying viewpoints and illumination conditions, ensuring illumination-invariant and geometrically consistent results. Additionally, we propose Dual-Channel Material Generation, which separately optimizes albedo and metallic-roughness (MR) textures while maintaining precise spatial alignment with the input images through Multi-Channel Aligned Attention. Learnable material embeddings are further integrated to capture the distinct properties of albedo and MR. Experimental results demonstrate that our model generates PBR textures with realistic behavior across diverse lighting scenarios, outperforming existing methods in both consistency and quality for scalable 3D asset creation.

We present a deep learning-based method for propagating spatially-varying visual material attributes (e.g. texture maps or image stylizations) to larger samples of the same or similar materials. For training, we leverage images of the material taken under multiple illuminations and a dedicated data augmentation policy, making the transfer robust to novel illumination conditions and affine deformations. Our model relies on a supervised image-to-image translation framework and is agnostic to the transferred domain; we showcase a semantic segmentation, a normal map, and a stylization. Following an image analogies approach, the method only requires the training data to contain the same visual structures as the input guidance. Our approach works at interactive rates, making it suitable for material edit applications. We thoroughly evaluate our learning methodology in a controlled setup providing quantitative measures of performance. Last, we demonstrate that training the model on a single material is enough to generalize to materials of the same type without the need for massive datasets.

Implicit neural fields, typically encoded by a multilayer perceptron (MLP) that maps from coordinates (e.g., xyz) to signals (e.g., signed distances), have shown remarkable promise as a high-fidelity and compact representation. However, the lack of a regular and explicit grid structure also makes it challenging to apply generative modeling directly on implicit neural fields in order to synthesize new data. To this end, we propose HyperDiffusion, a novel approach for unconditional generative modeling of implicit neural fields. HyperDiffusion operates directly on MLP weights and generates new neural implicit fields encoded by synthesized MLP parameters. Specifically, a collection of MLPs is first optimized to faithfully represent individual data samples. Subsequently, a diffusion process is trained in this MLP weight space to model the underlying distribution of neural implicit fields. HyperDiffusion enables diffusion modeling over a implicit, compact, and yet high-fidelity representation of complex signals across 3D shapes and 4D mesh animations within one single unified framework.

The magnetic phase diagram at zero external field of an ensemble of dipoles with uniaxial anisotropy on a FCC lattice is investigated from tempered Monte Carlo simulations. The uniaxial anisotropy is characterized by a random distribution of easy axes and its magnitude lambda_u is the driving force of disorder and consequently frustration. The phase diagram, separating the paramagnetic, ferromagnetic, quasi long range ordered ferromagnetic and spin-glass regions is thus considered in the temperature, lambda_u plane. This system is aimed at modeling the magnetic phase diagram of supracrystals of magnetic nanoparticles.

We present SOPHY, a generative model for 3D physics-aware shape synthesis. Unlike existing 3D generative models that focus solely on static geometry or 4D models that produce physics-agnostic animations, our approach jointly synthesizes shape, texture, and material properties related to physics-grounded dynamics, making the generated objects ready for simulations and interactive, dynamic environments. To train our model, we introduce a dataset of 3D objects annotated with detailed physical material attributes, along with an annotation pipeline for efficient material annotation. Our method enables applications such as text-driven generation of interactive, physics-aware 3D objects and single-image reconstruction of physically plausible shapes. Furthermore, our experiments demonstrate that jointly modeling shape and material properties enhances the realism and fidelity of generated shapes, improving performance on generative geometry evaluation metrics.

We present Manifold Diffusion Fields (MDF), an approach to learn generative models of continuous functions defined over Riemannian manifolds. Leveraging insights from spectral geometry analysis, we define an intrinsic coordinate system on the manifold via the eigen-functions of the Laplace-Beltrami Operator. MDF represents functions using an explicit parametrization formed by a set of multiple input-output pairs. Our approach allows to sample continuous functions on manifolds and is invariant with respect to rigid and isometric transformations of the manifold. Empirical results on several datasets and manifolds show that MDF can capture distributions of such functions with better diversity and fidelity than previous approaches.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

In this paper, we propose a method to extract physically-based rendering (PBR) materials from a single real-world image. We do so in two steps: first, we map regions of the image to material concepts using a diffusion model, which allows the sampling of texture images resembling each material in the scene. Second, we benefit from a separate network to decompose the generated textures into Spatially Varying BRDFs (SVBRDFs), providing us with materials ready to be used in rendering applications. Our approach builds on existing synthetic material libraries with SVBRDF ground truth, but also exploits a diffusion-generated RGB texture dataset to allow generalization to new samples using unsupervised domain adaptation (UDA). Our contributions are thoroughly evaluated on synthetic and real-world datasets. We further demonstrate the applicability of our method for editing 3D scenes with materials estimated from real photographs. The code and models will be made open-source. Project page: https://astra-vision.github.io/MaterialPalette/

We demonstrate a universal mechanism of a class of instabilities in infrared regions for massless Abelian p-form gauge theories with topological interactions, which we call generalized chiral instabilities. Such instabilities occur in the presence of initial electric fields for the p-form gauge fields. We show that the dynamically generated magnetic fields tend to decrease the initial electric fields and result in configurations with linking numbers, which can be characterized by non-invertible global symmetries. The so-called chiral plasma instability and instabilities of the axion electrodynamics and (4+1)-dimensional Maxwell-Chern-Simons theory in electric fields can be described by the generalized chiral instabilities in a unified manner. We also illustrate this mechanism in the (2+1)-dimensional Goldstone-Maxwell model in electric field.

This work was presented at the IEEE International Conference on Robotics and Automation 2023 Workshop on Unconventional Spatial Representations. Neural radiance fields (NeRFs) are a class of implicit scene representations that model 3D environments from color images. NeRFs are expressive, and can model the complex and multi-scale geometry of real world environments, which potentially makes them a powerful tool for robotics applications. Modern NeRF training libraries can generate a photo-realistic NeRF from a static data set in just a few seconds, but are designed for offline use and require a slow pose optimization pre-computation step. In this work we propose NerfBridge, an open-source bridge between the Robot Operating System (ROS) and the popular Nerfstudio library for real-time, online training of NeRFs from a stream of images. NerfBridge enables rapid development of research on applications of NeRFs in robotics by providing an extensible interface to the efficient training pipelines and model libraries provided by Nerfstudio. As an example use case we outline a hardware setup that can be used NerfBridge to train a NeRF from images captured by a camera mounted to a quadrotor in both indoor and outdoor environments. For accompanying video https://youtu.be/EH0SLn-RcDg and code https://github.com/javieryu/nerf_bridge.