Daily Papers

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 multitude of makeup products available can make it challenging to find the ideal match for desired attributes. An intelligent approach for product discovery is required to enhance the makeup shopping experience to make it more convenient and satisfying. However, enabling accurate and efficient product discovery requires extracting detailed attributes like color and finish type. Our work introduces an automated pipeline that utilizes multiple customized machine learning models to extract essential material attributes from makeup product images. Our pipeline is versatile and capable of handling various makeup products. To showcase the efficacy of our pipeline, we conduct extensive experiments on eyeshadow products (both single and multi-shade ones), a challenging makeup product known for its diverse range of shapes, colors, and finish types. Furthermore, we demonstrate the applicability of our approach by successfully extending it to other makeup categories like lipstick and foundation, showcasing its adaptability and effectiveness across different beauty products. Additionally, we conduct ablation experiments to demonstrate the superiority of our machine learning pipeline over human labeling methods in terms of reliability. Our proposed method showcases its effectiveness in cross-category product discovery, specifically in recommending makeup products that perfectly match a specified outfit. Lastly, we also demonstrate the application of these material attributes in enabling virtual-try-on experiences which makes makeup shopping experience significantly more engaging.

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.

Photographs captured in unstructured tourist environments frequently exhibit variable appearances and transient occlusions, challenging accurate scene reconstruction and inducing artifacts in novel view synthesis. Although prior approaches have integrated the Neural Radiance Field (NeRF) with additional learnable modules to handle the dynamic appearances and eliminate transient objects, their extensive training demands and slow rendering speeds limit practical deployments. Recently, 3D Gaussian Splatting (3DGS) has emerged as a promising alternative to NeRF, offering superior training and inference efficiency along with better rendering quality. This paper presents Wild-GS, an innovative adaptation of 3DGS optimized for unconstrained photo collections while preserving its efficiency benefits. Wild-GS determines the appearance of each 3D Gaussian by their inherent material attributes, global illumination and camera properties per image, and point-level local variance of reflectance. Unlike previous methods that model reference features in image space, Wild-GS explicitly aligns the pixel appearance features to the corresponding local Gaussians by sampling the triplane extracted from the reference image. This novel design effectively transfers the high-frequency detailed appearance of the reference view to 3D space and significantly expedites the training process. Furthermore, 2D visibility maps and depth regularization are leveraged to mitigate the transient effects and constrain the geometry, respectively. Extensive experiments demonstrate that Wild-GS achieves state-of-the-art rendering performance and the highest efficiency in both training and inference among all the existing techniques.

3D reconstruction and relighting of objects made from scattering materials present a significant challenge due to the complex light transport beneath the surface. 3D Gaussian Splatting introduced high-quality novel view synthesis at real-time speeds. While 3D Gaussians efficiently approximate an object's surface, they fail to capture the volumetric properties of subsurface scattering. We propose a framework for optimizing an object's shape together with the radiance transfer field given multi-view OLAT (one light at a time) data. Our method decomposes the scene into an explicit surface represented as 3D Gaussians, with a spatially varying BRDF, and an implicit volumetric representation of the scattering component. A learned incident light field accounts for shadowing. We optimize all parameters jointly via ray-traced differentiable rendering. Our approach enables material editing, relighting and novel view synthesis at interactive rates. We show successful application on synthetic data and introduce a newly acquired multi-view multi-light dataset of objects in a light-stage setup. Compared to previous work we achieve comparable or better results at a fraction of optimization and rendering time while enabling detailed control over material attributes. Project page https://sss.jdihlmann.com/

Novel view synthesis from unconstrained in-the-wild images remains a meaningful but challenging task. The photometric variation and transient occluders in those unconstrained images make it difficult to reconstruct the original scene accurately. Previous approaches tackle the problem by introducing a global appearance feature in Neural Radiance Fields (NeRF). However, in the real world, the unique appearance of each tiny point in a scene is determined by its independent intrinsic material attributes and the varying environmental impacts it receives. Inspired by this fact, we propose Gaussian in the wild (GS-W), a method that uses 3D Gaussian points to reconstruct the scene and introduces separated intrinsic and dynamic appearance feature for each point, capturing the unchanged scene appearance along with dynamic variation like illumination and weather. Additionally, an adaptive sampling strategy is presented to allow each Gaussian point to focus on the local and detailed information more effectively. We also reduce the impact of transient occluders using a 2D visibility map. More experiments have demonstrated better reconstruction quality and details of GS-W compared to NeRF-based methods, with a faster rendering speed. Video results and code are available at https://eastbeanzhang.github.io/GS-W/.

Text-guided image editing can have a transformative impact in supporting creative applications. A key challenge is to generate edits that are faithful to input text prompts, while consistent with input images. We present Imagen Editor, a cascaded diffusion model built, by fine-tuning Imagen on text-guided image inpainting. Imagen Editor's edits are faithful to the text prompts, which is accomplished by using object detectors to propose inpainting masks during training. In addition, Imagen Editor captures fine details in the input image by conditioning the cascaded pipeline on the original high resolution image. To improve qualitative and quantitative evaluation, we introduce EditBench, a systematic benchmark for text-guided image inpainting. EditBench evaluates inpainting edits on natural and generated images exploring objects, attributes, and scenes. Through extensive human evaluation on EditBench, we find that object-masking during training leads to across-the-board improvements in text-image alignment -- such that Imagen Editor is preferred over DALL-E 2 and Stable Diffusion -- and, as a cohort, these models are better at object-rendering than text-rendering, and handle material/color/size attributes better than count/shape attributes.

In this work, we introduce FlexGen, a flexible framework designed to generate controllable and consistent multi-view images, conditioned on a single-view image, or a text prompt, or both. FlexGen tackles the challenges of controllable multi-view synthesis through additional conditioning on 3D-aware text annotations. We utilize the strong reasoning capabilities of GPT-4V to generate 3D-aware text annotations. By analyzing four orthogonal views of an object arranged as tiled multi-view images, GPT-4V can produce text annotations that include 3D-aware information with spatial relationship. By integrating the control signal with proposed adaptive dual-control module, our model can generate multi-view images that correspond to the specified text. FlexGen supports multiple controllable capabilities, allowing users to modify text prompts to generate reasonable and corresponding unseen parts. Additionally, users can influence attributes such as appearance and material properties, including metallic and roughness. Extensive experiments demonstrate that our approach offers enhanced multiple controllability, marking a significant advancement over existing multi-view diffusion models. This work has substantial implications for fields requiring rapid and flexible 3D content creation, including game development, animation, and virtual reality. Project page: https://xxu068.github.io/flexgen.github.io/.

Museums serve as vital repositories of cultural heritage and historical artifacts spanning diverse epochs, civilizations, and regions, preserving well-documented collections. Data reveal key attributes such as age, origin, material, and cultural significance. Understanding museum exhibits from their images requires reasoning beyond visual features. In this work, we facilitate such reasoning by (a) collecting and curating a large-scale dataset of 65M images and 200M question-answer pairs in the standard museum catalog format for exhibits from all around the world; (b) training large vision-language models on the collected dataset; (c) benchmarking their ability on five visual question answering tasks. The complete dataset is labeled by museum experts, ensuring the quality as well as the practical significance of the labels. We train two VLMs from different categories: the BLIP model, with vision-language aligned embeddings, but lacking the expressive power of large language models, and the LLaVA model, a powerful instruction-tuned LLM enriched with vision-language reasoning capabilities. Through exhaustive experiments, we provide several insights on the complex and fine-grained understanding of museum exhibits. In particular, we show that some questions whose answers can often be derived directly from visual features are well answered by both types of models. On the other hand, questions that require the grounding of the visual features in repositories of human knowledge are better answered by the large vision-language models, thus demonstrating their superior capacity to perform the desired reasoning. Find our dataset, benchmarks, and source code at: https://github.com/insait-institute/Museum-65

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/

We present and release MIDI-GPT, a generative system based on the Transformer architecture that is designed for computer-assisted music composition workflows. MIDI-GPT supports the infilling of musical material at the track and bar level, and can condition generation on attributes including: instrument type, musical style, note density, polyphony level, and note duration. In order to integrate these features, we employ an alternative representation for musical material, creating a time-ordered sequence of musical events for each track and concatenating several tracks into a single sequence, rather than using a single time-ordered sequence where the musical events corresponding to different tracks are interleaved. We also propose a variation of our representation allowing for expressiveness. We present experimental results that demonstrate that MIDI-GPT is able to consistently avoid duplicating the musical material it was trained on, generate music that is stylistically similar to the training dataset, and that attribute controls allow enforcing various constraints on the generated material. We also outline several real-world applications of MIDI-GPT, including collaborations with industry partners that explore the integration and evaluation of MIDI-GPT into commercial products, as well as several artistic works produced using it.

Personalizing generative models offers a way to guide image generation with user-provided references. Current personalization methods can invert an object or concept into the textual conditioning space and compose new natural sentences for text-to-image diffusion models. However, representing and editing specific visual attributes such as material, style, and layout remains a challenge, leading to a lack of disentanglement and editability. To address this problem, we propose a novel approach that leverages the step-by-step generation process of diffusion models, which generate images from low to high frequency information, providing a new perspective on representing, generating, and editing images. We develop the Prompt Spectrum Space P*, an expanded textual conditioning space, and a new image representation method called \sysname. ProSpect represents an image as a collection of inverted textual token embeddings encoded from per-stage prompts, where each prompt corresponds to a specific generation stage (i.e., a group of consecutive steps) of the diffusion model. Experimental results demonstrate that P* and ProSpect offer better disentanglement and controllability compared to existing methods. We apply ProSpect in various personalized attribute-aware image generation applications, such as image-guided or text-driven manipulations of materials, style, and layout, achieving previously unattainable results from a single image input without fine-tuning the diffusion models. Our source code is available athttps://github.com/zyxElsa/ProSpect.

Instruction tuning large language model (LLM) on image-text pairs has achieved unprecedented vision-language multimodal abilities. However, their vision-language alignments are only built on image-level, the lack of region-level alignment limits their advancements to fine-grained multimodal understanding. In this paper, we propose instruction tuning on region-of-interest. The key design is to reformulate the bounding box as the format of spatial instruction. The interleaved sequences of visual features extracted by the spatial instruction and the language embedding are input to LLM, and trained on the transformed region-text data in instruction tuning format. Our region-level vision-language model, termed as GPT4RoI, brings brand new conversational and interactive experience beyond image-level understanding. (1) Controllability: Users can interact with our model by both language and spatial instructions to flexibly adjust the detail level of the question. (2) Capacities: Our model supports not only single-region spatial instruction but also multi-region. This unlocks more region-level multimodal capacities such as detailed region caption and complex region reasoning. (3) Composition: Any off-the-shelf object detector can be a spatial instruction provider so as to mine informative object attributes from our model, like color, shape, material, action, relation to other objects, etc. The code, data, and demo can be found at https://github.com/jshilong/GPT4RoI.

The artistic style within a painting is the means of expression, which includes not only the painting material, colors, and brushstrokes, but also the high-level attributes including semantic elements, object shapes, etc. Previous arbitrary example-guided artistic image generation methods often fail to control shape changes or convey elements. The pre-trained text-to-image synthesis diffusion probabilistic models have achieved remarkable quality, but it often requires extensive textual descriptions to accurately portray attributes of a particular painting. We believe that the uniqueness of an artwork lies precisely in the fact that it cannot be adequately explained with normal language. Our key idea is to learn artistic style directly from a single painting and then guide the synthesis without providing complex textual descriptions. Specifically, we assume style as a learnable textual description of a painting. We propose an inversion-based style transfer method (InST), which can efficiently and accurately learn the key information of an image, thus capturing and transferring the artistic style of a painting. We demonstrate the quality and efficiency of our method on numerous paintings of various artists and styles. Code and models are available at https://github.com/zyxElsa/InST.

Open-vocabulary 3D scene understanding (OV-3D) aims to localize and classify novel objects beyond the closed object classes. However, existing approaches and benchmarks primarily focus on the open vocabulary problem within the context of object classes, which is insufficient to provide a holistic evaluation to what extent a model understands the 3D scene. In this paper, we introduce a more challenging task called Generalized Open-Vocabulary 3D Scene Understanding (GOV-3D) to explore the open vocabulary problem beyond object classes. It encompasses an open and diverse set of generalized knowledge, expressed as linguistic queries of fine-grained and object-specific attributes. To this end, we contribute a new benchmark named OpenScan, which consists of 3D object attributes across eight representative linguistic aspects, including affordance, property, material, and more. We further evaluate state-of-the-art OV-3D methods on our OpenScan benchmark, and discover that these methods struggle to comprehend the abstract vocabularies of the GOV-3D task, a challenge that cannot be addressed by simply scaling up object classes during training. We highlight the limitations of existing methodologies and explore a promising direction to overcome the identified shortcomings. Data and code are available at https://github.com/YoujunZhao/OpenScan

Recovering the physical attributes of an object's appearance from its images captured under an unknown illumination is challenging yet essential for photo-realistic rendering. Recent approaches adopt the emerging implicit scene representations and have shown impressive results.However, they unanimously adopt a surface-based representation,and hence can not well handle scenes with very complex geometry, translucent object and etc. In this paper, we propose to conduct inverse volume rendering, in contrast to surface-based, by representing a scene using microflake volume, which assumes the space is filled with infinite small flakes and light reflects or scatters at each spatial location according to microflake distributions. We further adopt the coordinate networks to implicitly encode the microflake volume, and develop a differentiable microflake volume renderer to train the network in an end-to-end way in principle.Our NeMF enables effective recovery of appearance attributes for highly complex geometry and scattering object, enables high-quality relighting, material editing, and especially simulates volume rendering effects, such as scattering, which is infeasible for surface-based approaches.

A comprehensive semantic understanding of a scene is important for many applications - but in what space should diverse semantic information (e.g., objects, scene categories, material types, texture, etc.) be grounded and what should be its structure? Aspiring to have one unified structure that hosts diverse types of semantics, we follow the Scene Graph paradigm in 3D, generating a 3D Scene Graph. Given a 3D mesh and registered panoramic images, we construct a graph that spans the entire building and includes semantics on objects (e.g., class, material, and other attributes), rooms (e.g., scene category, volume, etc.) and cameras (e.g., location, etc.), as well as the relationships among these entities. However, this process is prohibitively labor heavy if done manually. To alleviate this we devise a semi-automatic framework that employs existing detection methods and enhances them using two main constraints: I. framing of query images sampled on panoramas to maximize the performance of 2D detectors, and II. multi-view consistency enforcement across 2D detections that originate in different camera locations.

Semantic classes can be either things (objects with a well-defined shape, e.g. car, person) or stuff (amorphous background regions, e.g. grass, sky). While lots of classification and detection works focus on thing classes, less attention has been given to stuff classes. Nonetheless, stuff classes are important as they allow to explain important aspects of an image, including (1) scene type; (2) which thing classes are likely to be present and their location (through contextual reasoning); (3) physical attributes, material types and geometric properties of the scene. To understand stuff and things in context we introduce COCO-Stuff, which augments all 164K images of the COCO 2017 dataset with pixel-wise annotations for 91 stuff classes. We introduce an efficient stuff annotation protocol based on superpixels, which leverages the original thing annotations. We quantify the speed versus quality trade-off of our protocol and explore the relation between annotation time and boundary complexity. Furthermore, we use COCO-Stuff to analyze: (a) the importance of stuff and thing classes in terms of their surface cover and how frequently they are mentioned in image captions; (b) the spatial relations between stuff and things, highlighting the rich contextual relations that make our dataset unique; (c) the performance of a modern semantic segmentation method on stuff and thing classes, and whether stuff is easier to segment than things.

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.

The ever-increasing number of materials science articles makes it hard to infer chemistry-structure-property relations from published literature. We used natural language processing (NLP) methods to automatically extract material property data from the abstracts of polymer literature. As a component of our pipeline, we trained MaterialsBERT, a language model, using 2.4 million materials science abstracts, which outperforms other baseline models in three out of five named entity recognition datasets when used as the encoder for text. Using this pipeline, we obtained ~300,000 material property records from ~130,000 abstracts in 60 hours. The extracted data was analyzed for a diverse range of applications such as fuel cells, supercapacitors, and polymer solar cells to recover non-trivial insights. The data extracted through our pipeline is made available through a web platform at https://polymerscholar.org which can be used to locate material property data recorded in abstracts conveniently. This work demonstrates the feasibility of an automatic pipeline that starts from published literature and ends with a complete set of extracted material property information.

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.

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.

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.

Material selection plays a pivotal role in many industries, from manufacturing to construction. Material selection is usually carried out after several cycles of conceptual design, during which designers iteratively refine the design solution and the intended manufacturing approach. In design research, material selection is typically treated as an optimization problem with a single correct answer. Moreover, it is also often restricted to specific types of objects or design functions, which can make the selection process computationally expensive and time-consuming. In this paper, we introduce MSEval, a novel dataset which is comprised of expert material evaluations across a variety of design briefs and criteria. This data is designed to serve as a benchmark to facilitate the evaluation and modification of machine learning models in the context of material selection for conceptual design.

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.

An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material involved in the AM process, it is important to predict the material characterization property as a function of the processing conditions. In thermoelectric materials, the power factor is a measure of how efficiently the material can convert heat to electricity. While earlier works have predicted the material characterization properties of different thermoelectric materials using various techniques, implementation of machine learning models to predict the power factor of bismuth telluride (Bi2Te3) during the AM process has not been explored. This is important as Bi2Te3 is a standard material for low temperature applications. Thus, we used data about manufacturing processing parameters involved and in-situ sensor monitoring data collected during AM of Bi2Te3, to train different machine learning models in order to predict its thermoelectric power factor. We implemented supervised machine learning techniques using 80% training and 20% test data and further used the permutation feature importance method to identify important processing parameters and in-situ sensor features which were best at predicting power factor of the material. Ensemble-based methods like random forest, AdaBoost classifier, and bagging classifier performed the best in predicting power factor with the highest accuracy of 90% achieved by the bagging classifier model. Additionally, we found the top 15 processing parameters and in-situ sensor features to characterize the material manufacturing property like power factor. These features could further be optimized to maximize power factor of the thermoelectric material and improve the quality of the products built using this material.

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.

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.

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.

The automatic extraction of materials and related properties from the scientific literature is gaining attention in data-driven materials science (Materials Informatics). In this paper, we discuss Grobid-superconductors, our solution for automatically extracting superconductor material names and respective properties from text. Built as a Grobid module, it combines machine learning and heuristic approaches in a multi-step architecture that supports input data as raw text or PDF documents. Using Grobid-superconductors, we built SuperCon2, a database of 40324 materials and properties records from 37700 papers. The material (or sample) information is represented by name, chemical formula, and material class, and is characterized by shape, doping, substitution variables for components, and substrate as adjoined information. The properties include the Tc superconducting critical temperature and, when available, applied pressure with the Tc measurement method.

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.

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.

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.

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.

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.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

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.

Recent advances in text-to-image generation have enabled the creation of high-quality images with diverse applications. However, accurately describing desired visual attributes can be challenging, especially for non-experts in art and photography. An intuitive solution involves adopting favorable attributes from the source images. Current methods attempt to distill identity and style from source images. However, "style" is a broad concept that includes texture, color, and artistic elements, but does not cover other important attributes such as lighting and dynamics. Additionally, a simplified "style" adaptation prevents combining multiple attributes from different sources into one generated image. In this work, we formulate a more effective approach to decompose the aesthetics of a picture into specific visual attributes, allowing users to apply characteristics such as lighting, texture, and dynamics from different images. To achieve this goal, we constructed the first fine-grained visual attributes dataset (FiVA) to the best of our knowledge. This FiVA dataset features a well-organized taxonomy for visual attributes and includes around 1 M high-quality generated images with visual attribute annotations. Leveraging this dataset, we propose a fine-grained visual attribute adaptation framework (FiVA-Adapter), which decouples and adapts visual attributes from one or more source images into a generated one. This approach enhances user-friendly customization, allowing users to selectively apply desired attributes to create images that meet their unique preferences and specific content requirements.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

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.

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents and validates a newly processed materials dataset that can be utilized for benchmark ML analysis, as it relates to the prediction and classification of deterministic target properties. Originally, the dataset was extracted from the Open Quantum Materials Database (OQMD) and contains a robust 16,323 samples of ABX3 inorganic perovskite structures. The dataset is tabular in form and is preprocessed to include sixty-one generalized input features that broadly describes the physicochemical, stability/geometrical, and Density Functional Theory (DFT) target properties associated with the elemental ionic sites in a three-dimensional ABX3 polyhedral. For validation, four different ML models are employed to predict three distinctive target properties, namely: formation energy, energy band gap, and crystal system. On experimentation, the best accuracy measurements are reported at 0.013 eV/atom MAE, 0.216 eV MAE, and 85% F1, corresponding to the formation energy prediction, band gap prediction and crystal system multi-classification, respectively. Moreover, the realized results are compared with previous literature and as such, affirms the resourcefulness of the current dataset for future benchmark materials analysis via ML techniques. The preprocessed dataset and source codes are openly available to download from github.com/chenebuah/ML_abx3_dataset.

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.

Compliance is a useful parametrization of tactile information that humans often utilize in manipulation tasks. It can be used to inform low-level contact-rich actions or characterize objects at a high-level. In robotic manipulation, existing approaches to estimate compliance have struggled to generalize across object shape and material. Using camera-based tactile sensors, we present a novel approach to parametrize compliance through Young's modulus E. We evaluate our method over a novel dataset of 285 common objects, including a wide array of shapes and materials with Young's moduli ranging from 5.0 kPa to 250 GPa. Data is collected over automated parallel grasps of each object. Combining analytical and data-driven approaches, we develop a hybrid system using a multi-tower neural network to analyze a sequence of tactile images from grasping. This system is shown to estimate the Young's modulus of unseen objects within an order of magnitude at 74.2% accuracy across our dataset. This is a drastic improvement over a purely analytical baseline, which exhibits only 28.9% accuracy. Importantly, this estimation system performs irrespective of object geometry and demonstrates robustness across object materials. Thus, it could be applied in a general robotic manipulation setting to characterize unknown objects and inform decision-making, for instance to sort produce by ripeness.

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

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.

A wide range of deep learning-based machine learning techniques are extensively applied to the design of high-entropy alloys (HEAs), yielding numerous valuable insights. Kolmogorov-Arnold Networks (KAN) is a recently developed architecture that aims to improve both the accuracy and interpretability of input features. In this work, we explore three different datasets for HEA design and demonstrate the application of KAN for both classification and regression models. In the first example, we use a KAN classification model to predict the probability of single-phase formation in high-entropy carbide ceramics based on various properties such as mixing enthalpy and valence electron concentration. In the second example, we employ a KAN regression model to predict the yield strength and ultimate tensile strength of HEAs based on their chemical composition and process conditions including annealing time, cold rolling percentage, and homogenization temperature. The third example involves a KAN classification model to determine whether a certain composition is an HEA or non-HEA, followed by a KAN regressor model to predict the bulk modulus of the identified HEA, aiming to identify HEAs with high bulk modulus. In all three examples, KAN either outperform or match the performance in terms of accuracy such as F1 score for classification and Mean Square Error (MSE), and coefficient of determination (R2) for regression of the multilayer perceptron (MLP) by demonstrating the efficacy of KAN in handling both classification and regression tasks. We provide a promising direction for future research to explore advanced machine learning techniques, which lead to more accurate predictions and better interpretability of complex materials, ultimately accelerating the discovery and optimization of HEAs with desirable properties.

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.

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.

Many studies in vision tasks have aimed to create effective embedding spaces for single-label object prediction within an image. However, in reality, most objects possess multiple specific attributes, such as shape, color, and length, with each attribute composed of various classes. To apply models in real-world scenarios, it is essential to be able to distinguish between the granular components of an object. Conventional approaches to embedding multiple specific attributes into a single network often result in entanglement, where fine-grained features of each attribute cannot be identified separately. To address this problem, we propose a Conditional Cross-Attention Network that induces disentangled multi-space embeddings for various specific attributes with only a single backbone. Firstly, we employ a cross-attention mechanism to fuse and switch the information of conditions (specific attributes), and we demonstrate its effectiveness through a diverse visualization example. Secondly, we leverage the vision transformer for the first time to a fine-grained image retrieval task and present a simple yet effective framework compared to existing methods. Unlike previous studies where performance varied depending on the benchmark dataset, our proposed method achieved consistent state-of-the-art performance on the FashionAI, DARN, DeepFashion, and Zappos50K benchmark datasets.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Estimating physical properties for visual data is a crucial task in computer vision, graphics, and robotics, underpinning applications such as augmented reality, physical simulation, and robotic grasping. However, this area remains under-explored due to the inherent ambiguities in physical property estimation. To address these challenges, we introduce GaussianProperty, a training-free framework that assigns physical properties of materials to 3D Gaussians. Specifically, we integrate the segmentation capability of SAM with the recognition capability of GPT-4V(ision) to formulate a global-local physical property reasoning module for 2D images. Then we project the physical properties from multi-view 2D images to 3D Gaussians using a voting strategy. We demonstrate that 3D Gaussians with physical property annotations enable applications in physics-based dynamic simulation and robotic grasping. For physics-based dynamic simulation, we leverage the Material Point Method (MPM) for realistic dynamic simulation. For robot grasping, we develop a grasping force prediction strategy that estimates a safe force range required for object grasping based on the estimated physical properties. Extensive experiments on material segmentation, physics-based dynamic simulation, and robotic grasping validate the effectiveness of our proposed method, highlighting its crucial role in understanding physical properties from visual data. Online demo, code, more cases and annotated datasets are available on https://Gaussian-Property.github.io{this https URL}.

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.

Spider silks are remarkable materials characterized by superb mechanical properties such as strength, extensibility and lightweightedness. Yet, to date, limited models are available to fully explore sequence-property relationships for analysis and design. Here we propose a custom generative large-language model to enable design of novel spider silk protein sequences to meet complex combinations of target mechanical properties. The model, pretrained on a large set of protein sequences, is fine-tuned on ~1,000 major ampullate spidroin (MaSp) sequences for which associated fiber-level mechanical properties exist, to yield an end-to-end forward and inverse generative strategy. Performance is assessed through: (1), a novelty analysis and protein type classification for generated spidroin sequences through BLAST searches, (2) property evaluation and comparison with similar sequences, (3) comparison of molecular structures, as well as, and (4) a detailed sequence motif analyses. We generate silk sequences with property combinations that do not exist in nature, and develop a deep understanding the mechanistic roles of sequence patterns in achieving overarching key mechanical properties (elastic modulus, strength, toughness, failure strain). The model provides an efficient approach to expand the silkome dataset, facilitating further sequence-structure analyses of silks, and establishes a foundation for synthetic silk design and optimization.

Multimodal Attributed Graphs (MAGs) are ubiquitous in real-world applications, encompassing extensive knowledge through multimodal attributes attached to nodes (e.g., texts and images) and topological structure representing node interactions. Despite its potential to advance diverse research fields like social networks and e-commerce, MAG representation learning (MAGRL) remains underexplored due to the lack of standardized datasets and evaluation frameworks. In this paper, we first propose MAGB, a comprehensive MAG benchmark dataset, featuring curated graphs from various domains with both textual and visual attributes. Based on MAGB dataset, we further systematically evaluate two mainstream MAGRL paradigms: GNN-as-Predictor, which integrates multimodal attributes via Graph Neural Networks (GNNs), and VLM-as-Predictor, which harnesses Vision Language Models (VLMs) for zero-shot reasoning. Extensive experiments on MAGB reveal following critical insights: (i) Modality significances fluctuate drastically with specific domain characteristics. (ii) Multimodal embeddings can elevate the performance ceiling of GNNs. However, intrinsic biases among modalities may impede effective training, particularly in low-data scenarios. (iii) VLMs are highly effective at generating multimodal embeddings that alleviate the imbalance between textual and visual attributes. These discoveries, which illuminate the synergy between multimodal attributes and graph topologies, contribute to reliable benchmarks, paving the way for future MAG research. The MAGB dataset and evaluation pipeline are publicly available at https://github.com/sktsherlock/MAGB.

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

This paper aims to generate materials for 3D meshes from text descriptions. Unlike existing methods that synthesize texture maps, we propose to generate segment-wise procedural material graphs as the appearance representation, which supports high-quality rendering and provides substantial flexibility in editing. Instead of relying on extensive paired data, i.e., 3D meshes with material graphs and corresponding text descriptions, to train a material graph generative model, we propose to leverage the pre-trained 2D diffusion model as a bridge to connect the text and material graphs. Specifically, our approach decomposes a shape into a set of segments and designs a segment-controlled diffusion model to synthesize 2D images that are aligned with mesh parts. Based on generated images, we initialize parameters of material graphs and fine-tune them through the differentiable rendering module to produce materials in accordance with the textual description. Extensive experiments demonstrate the superior performance of our framework in photorealism, resolution, and editability over existing methods. Project page: https://zhanghe3z.github.io/MaPa/

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.

Automatic 3D content creation has gained increasing attention recently, due to its potential in various applications such as video games, film industry, and AR/VR. Recent advancements in diffusion models and multimodal models have notably improved the quality and efficiency of 3D object generation given a single RGB image. However, 3D objects generated even by state-of-the-art methods are still unsatisfactory compared to human-created assets. Considering only textures instead of materials makes these methods encounter challenges in photo-realistic rendering, relighting, and flexible appearance editing. And they also suffer from severe misalignment between geometry and high-frequency texture details. In this work, we propose a novel approach to boost the quality of generated 3D objects from the perspective of Physics-Based Rendering (PBR) materials. By analyzing the components of PBR materials, we choose to consider albedo, roughness, metalness, and bump maps. For albedo and bump maps, we leverage Stable Diffusion fine-tuned on synthetic data to extract these values, with novel usages of these fine-tuned models to obtain 3D consistent albedo UV and bump UV for generated objects. In terms of roughness and metalness maps, we adopt a semi-automatic process to provide room for interactive adjustment, which we believe is more practical. Extensive experiments demonstrate that our model is generally beneficial for various state-of-the-art generation methods, significantly boosting the quality and realism of their generated 3D objects, with natural relighting effects and substantially improved geometry.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In this work, we explore the effects of Continued Pretraining (CPT), Supervised Fine-Tuning (SFT), and various preference-based optimization approaches, including Direct Preference Optimization (DPO) and Odds Ratio Preference Optimization (ORPO), on fine-tuned LLM performance. Our analysis shows how these strategies influence model outcomes and reveals that the merging of multiple fine-tuned models can lead to the emergence of capabilities that surpass the individual contributions of the parent models. We find that model merging leads to new functionalities that neither parent model could achieve alone, leading to improved performance in domain-specific assessments. Experiments with different model architectures are presented, including Llama 3.1 8B and Mistral 7B models, where similar behaviors are observed. Exploring whether the results hold also for much smaller models, we use a tiny LLM with 1.7 billion parameters and show that very small LLMs do not necessarily feature emergent capabilities under model merging, suggesting that model scaling may be a key component. In open-ended yet consistent chat conversations between a human and AI models, our assessment reveals detailed insights into how different model variants perform and show that the smallest model achieves a high intelligence score across key criteria including reasoning depth, creativity, clarity, and quantitative precision. Other experiments include the development of image generation prompts based on disparate biological material design concepts, to create new microstructures, architectural concepts, and urban design based on biological materials-inspired construction principles.

We present a computational framework that transforms single images into 3D physical objects. The visual geometry of a physical object in an image is determined by three orthogonal attributes: mechanical properties, external forces, and rest-shape geometry. Existing single-view 3D reconstruction methods often overlook this underlying composition, presuming rigidity or neglecting external forces. Consequently, the reconstructed objects fail to withstand real-world physical forces, resulting in instability or undesirable deformation -- diverging from their intended designs as depicted in the image. Our optimization framework addresses this by embedding physical compatibility into the reconstruction process. We explicitly decompose the three physical attributes and link them through static equilibrium, which serves as a hard constraint, ensuring that the optimized physical shapes exhibit desired physical behaviors. Evaluations on a dataset collected from Objaverse demonstrate that our framework consistently enhances the physical realism of 3D models over existing methods. The utility of our framework extends to practical applications in dynamic simulations and 3D printing, where adherence to physical compatibility is paramount.

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.

This research paper explores the impact of various input parameters, including Infill percentage, Layer Height, Extrusion Temperature, and Print Speed, on the resulting Tensile Strength in objects produced through additive manufacturing. The main objective of this study is to enhance our understanding of the correlation between the input parameters and Tensile Strength, as well as to identify the key factors influencing the performance of the additive manufacturing process. To achieve this objective, we introduced the utilization of Explainable Artificial Intelligence (XAI) techniques for the first time, which allowed us to analyze the data and gain valuable insights into the system's behavior. Specifically, we employed SHAP (SHapley Additive exPlanations), a widely adopted framework for interpreting machine learning model predictions, to provide explanations for the behavior of a machine learning model trained on the data. Our findings reveal that the Infill percentage and Extrusion Temperature have the most significant influence on Tensile Strength, while the impact of Layer Height and Print Speed is relatively minor. Furthermore, we discovered that the relationship between the input parameters and Tensile Strength is highly intricate and nonlinear, making it difficult to accurately describe using simple linear models.

Leveraging generative Artificial Intelligence (AI), we have transformed a dataset comprising 1,000 scientific papers into an ontological knowledge graph. Through an in-depth structural analysis, we have calculated node degrees, identified communities and connectivities, and evaluated clustering coefficients and betweenness centrality of pivotal nodes, uncovering fascinating knowledge architectures. The graph has an inherently scale-free nature, is highly connected, and can be used for graph reasoning by taking advantage of transitive and isomorphic properties that reveal unprecedented interdisciplinary relationships that can be used to answer queries, identify gaps in knowledge, propose never-before-seen material designs, and predict material behaviors. We compute deep node embeddings for combinatorial node similarity ranking for use in a path sampling strategy links dissimilar concepts that have previously not been related. One comparison revealed structural parallels between biological materials and Beethoven's 9th Symphony, highlighting shared patterns of complexity through isomorphic mapping. In another example, the algorithm proposed a hierarchical mycelium-based composite based on integrating path sampling with principles extracted from Kandinsky's 'Composition VII' painting. The resulting material integrates an innovative set of concepts that include a balance of chaos/order, adjustable porosity, mechanical strength, and complex patterned chemical functionalization. We uncover other isomorphisms across science, technology and art, revealing a nuanced ontology of immanence that reveal a context-dependent heterarchical interplay of constituents. Graph-based generative AI achieves a far higher degree of novelty, explorative capacity, and technical detail, than conventional approaches and establishes a widely useful framework for innovation by revealing hidden connections.

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.

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.

Traditional cooking recipes follow a structure which can be modelled very well if the rules and semantics of the different sections of the recipe text are analyzed and represented accurately. We propose a structure that can accurately represent the recipe as well as a pipeline to infer the best representation of the recipe in this uniform structure. The Ingredients section in a recipe typically lists down the ingredients required and corresponding attributes such as quantity, temperature, and processing state. This can be modelled by defining these attributes and their values. The physical entities which make up a recipe can be broadly classified into utensils, ingredients and their combinations that are related by cooking techniques. The instruction section lists down a series of events in which a cooking technique or process is applied upon these utensils and ingredients. We model these relationships in the form of tuples. Thus, using a combination of these methods we model cooking recipe in the dataset RecipeDB to show the efficacy of our method. This mined information model can have several applications which include translating recipes between languages, determining similarity between recipes, generation of novel recipes and estimation of the nutritional profile of recipes. For the purpose of recognition of ingredient attributes, we train the Named Entity Relationship (NER) models and analyze the inferences with the help of K-Means clustering. Our model presented with an F1 score of 0.95 across all datasets. We use a similar NER tagging model for labelling cooking techniques (F1 score = 0.88) and utensils (F1 score = 0.90) within the instructions section. Finally, we determine the temporal sequence of relationships between ingredients, utensils and cooking techniques for modeling the instruction steps.

Complex hierarchical structures composed of simple nanoscale building blocks form the basis of most biological materials. Here we demonstrate how analogies between seemingly different fields enable the understanding of general principles by which functional properties in hierarchical systems emerge, similar to an analogy learning process. Specifically, natural hierarchical materials like spider silk exhibit properties comparable to classical music in terms of their hierarchical structure and function. As a comparative tool here we apply hierarchical ontology logs (olog) that follow a rigorous mathematical formulation based on category theory to provide an insightful system representation by expressing knowledge in a conceptual map. We explain the process of analogy creation, draw connections at several levels of hierarchy and identify similar patterns that govern the structure of the hierarchical systems silk and music and discuss the impact of the derived analogy for nanotechnology.

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/

Creating plausible surfaces is an essential component in achieving a high degree of realism in rendering. To relieve artists, who create these surfaces in a time-consuming, manual process, automated retrieval of the spatially-varying Bidirectional Reflectance Distribution Function (SVBRDF) from a single mobile phone image is desirable. By leveraging a deep neural network, this casual capturing method can be achieved. The trained network can estimate per pixel normal, base color, metallic and roughness parameters from the Disney BRDF. The input image is taken with a mobile phone lit by the camera flash. The network is trained to compensate for environment lighting and thus learned to reduce artifacts introduced by other light sources. These losses contain a multi-scale discriminator with an additional perceptual loss, a rendering loss using a differentiable renderer, and a parameter loss. Besides the local precision, this loss formulation generates material texture maps which are globally more consistent. The network is set up as a generator network trained in an adversarial fashion to ensure that only plausible maps are produced. The estimated parameters not only reproduce the material faithfully in rendering but capture the style of hand-authored materials due to the more global loss terms compared to previous works without requiring additional post-processing. Both the resolution and the quality is improved.

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.

Spider webs are incredible biological structures, comprising thin but strong silk filament and arranged into complex hierarchical architectures with striking mechanical properties (e.g., lightweight but high strength, achieving diverse mechanical responses). While simple 2D orb webs can easily be mimicked, the modeling and synthesis of 3D-based web structures remain challenging, partly due to the rich set of design features. Here we provide a detailed analysis of the heterogenous graph structures of spider webs, and use deep learning as a way to model and then synthesize artificial, bio-inspired 3D web structures. The generative AI models are conditioned based on key geometric parameters (including average edge length, number of nodes, average node degree, and others). To identify graph construction principles, we use inductive representation sampling of large experimentally determined spider web graphs, to yield a dataset that is used to train three conditional generative models: 1) An analog diffusion model inspired by nonequilibrium thermodynamics, with sparse neighbor representation, 2) a discrete diffusion model with full neighbor representation, and 3) an autoregressive transformer architecture with full neighbor representation. All three models are scalable, produce complex, de novo bio-inspired spider web mimics, and successfully construct graphs that meet the design objectives. We further propose algorithm that assembles web samples produced by the generative models into larger-scale structures based on a series of geometric design targets, including helical and parametric shapes, mimicking, and extending natural design principles towards integration with diverging engineering objectives. Several webs are manufactured using 3D printing and tested to assess mechanical properties.

Two-dimensional Indium Selenide (InSe) has attracted extensive attention recently due to its record-high charge carrier mobility and photoresponsivity in the fields of electronics and optoelectronics. Nevertheless, the mechanical properties of this material in the ultra-thin regime have not been investigated yet. Here, we present our efforts to determine the Young's modulus of thin InSe (~1-2 layers to ~40 layers) flakes experimentally by using buckling-based methodology. We find that the Young's modulus has a value of 23.1 +- 5.2 GPa, one of the lowest values reported up to date for crystalline two-dimensional materials. This superior flexibility can be very attractive for different applications, such as strain engineering and flexible electronics.

Realistic object interactions are crucial for creating immersive virtual experiences, yet synthesizing realistic 3D object dynamics in response to novel interactions remains a significant challenge. Unlike unconditional or text-conditioned dynamics generation, action-conditioned dynamics requires perceiving the physical material properties of objects and grounding the 3D motion prediction on these properties, such as object stiffness. However, estimating physical material properties is an open problem due to the lack of material ground-truth data, as measuring these properties for real objects is highly difficult. We present PhysDreamer, a physics-based approach that endows static 3D objects with interactive dynamics by leveraging the object dynamics priors learned by video generation models. By distilling these priors, PhysDreamer enables the synthesis of realistic object responses to novel interactions, such as external forces or agent manipulations. We demonstrate our approach on diverse examples of elastic objects and evaluate the realism of the synthesized interactions through a user study. PhysDreamer takes a step towards more engaging and realistic virtual experiences by enabling static 3D objects to dynamically respond to interactive stimuli in a physically plausible manner. See our project page at https://physdreamer.github.io/.

Decomposing physically-based materials from images into their constituent properties remains challenging, particularly when maintaining both computational efficiency and physical consistency. While recent diffusion-based approaches have shown promise, they face substantial computational overhead due to multiple denoising steps and separate models for different material properties. We present SuperMat, a single-step framework that achieves high-quality material decomposition with one-step inference. This enables end-to-end training with perceptual and re-render losses while decomposing albedo, metallic, and roughness maps at millisecond-scale speeds. We further extend our framework to 3D objects through a UV refinement network, enabling consistent material estimation across viewpoints while maintaining efficiency. Experiments demonstrate that SuperMat achieves state-of-the-art PBR material decomposition quality while reducing inference time from seconds to milliseconds per image, and completes PBR material estimation for 3D objects in approximately 3 seconds. The project page is at https://hyj542682306.github.io/SuperMat/.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

Current controls over diffusion models (e.g., through text or ControlNet) for image generation fall short in recognizing abstract, continuous attributes like illumination direction or non-rigid shape change. In this paper, we present an approach for allowing users of text-to-image models to have fine-grained control of several attributes in an image. We do this by engineering special sets of input tokens that can be transformed in a continuous manner -- we call them Continuous 3D Words. These attributes can, for example, be represented as sliders and applied jointly with text prompts for fine-grained control over image generation. Given only a single mesh and a rendering engine, we show that our approach can be adopted to provide continuous user control over several 3D-aware attributes, including time-of-day illumination, bird wing orientation, dollyzoom effect, and object poses. Our method is capable of conditioning image creation with multiple Continuous 3D Words and text descriptions simultaneously while adding no overhead to the generative process. Project Page: https://ttchengab.github.io/continuous_3d_words

Keeping track of all relevant recent publications and experimental results for a research area is a challenging task. Prior work has demonstrated the efficacy of information extraction models in various scientific areas. Recently, several datasets have been released for the yet understudied materials science domain. However, these datasets focus on sub-problems such as parsing synthesis procedures or on sub-domains, e.g., solid oxide fuel cells. In this resource paper, we present MuLMS, a new dataset of 50 open-access articles, spanning seven sub-domains of materials science. The corpus has been annotated by domain experts with several layers ranging from named entities over relations to frame structures. We present competitive neural models for all tasks and demonstrate that multi-task training with existing related resources leads to benefits.

In this work we explore the task of instance segmentation with attribute localization, which unifies instance segmentation (detect and segment each object instance) and fine-grained visual attribute categorization (recognize one or multiple attributes). The proposed task requires both localizing an object and describing its properties. To illustrate the various aspects of this task, we focus on the domain of fashion and introduce Fashionpedia as a step toward mapping out the visual aspects of the fashion world. Fashionpedia consists of two parts: (1) an ontology built by fashion experts containing 27 main apparel categories, 19 apparel parts, 294 fine-grained attributes and their relationships; (2) a dataset with everyday and celebrity event fashion images annotated with segmentation masks and their associated per-mask fine-grained attributes, built upon the Fashionpedia ontology. In order to solve this challenging task, we propose a novel Attribute-Mask RCNN model to jointly perform instance segmentation and localized attribute recognition, and provide a novel evaluation metric for the task. We also demonstrate instance segmentation models pre-trained on Fashionpedia achieve better transfer learning performance on other fashion datasets than ImageNet pre-training. Fashionpedia is available at: https://fashionpedia.github.io/home/index.html.

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.

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 propose a method to estimate the mechanical parameters of fabrics using a casual capture setup with a depth camera. Our approach enables to create mechanically-correct digital representations of real-world textile materials, which is a fundamental step for many interactive design and engineering applications. As opposed to existing capture methods, which typically require expensive setups, video sequences, or manual intervention, our solution can capture at scale, is agnostic to the optical appearance of the textile, and facilitates fabric arrangement by non-expert operators. To this end, we propose a sim-to-real strategy to train a learning-based framework that can take as input one or multiple images and outputs a full set of mechanical parameters. Thanks to carefully designed data augmentation and transfer learning protocols, our solution generalizes to real images despite being trained only on synthetic data, hence successfully closing the sim-to-real loop.Key in our work is to demonstrate that evaluating the regression accuracy based on the similarity at parameter space leads to an inaccurate distances that do not match the human perception. To overcome this, we propose a novel metric for fabric drape similarity that operates on the image domain instead on the parameter space, allowing us to evaluate our estimation within the context of a similarity rank. We show that out metric correlates with human judgments about the perception of drape similarity, and that our model predictions produce perceptually accurate results compared to the ground truth parameters.

Characterizing materials with electron micrographs poses significant challenges for automated labeling due to the complex nature of nanomaterial structures. To address this, we introduce a fully automated, end-to-end pipeline that leverages recent advances in Generative AI. It is designed for analyzing and understanding the microstructures of semiconductor materials with effectiveness comparable to that of human experts, contributing to the pursuit of Artificial General Intelligence (AGI) in nanomaterial identification. Our approach utilizes Large MultiModal Models (LMMs) such as GPT-4V, alongside text-to-image models like DALLE-3. We integrate a GPT-4 guided Visual Question Answering (VQA) method to analyze nanomaterial images, generate synthetic nanomaterial images via DALLE-3, and employ in-context learning with few-shot prompting in GPT-4V for accurate nanomaterial identification. Our method surpasses traditional techniques by enhancing the precision of nanomaterial identification and optimizing the process for high-throughput screening.

Generative models trained at scale can now produce text, video, and more recently, scientific data such as crystal structures. In applications of generative approaches to materials science, and in particular to crystal structures, the guidance from the domain expert in the form of high-level instructions can be essential for an automated system to output candidate crystals that are viable for downstream research. In this work, we formulate end-to-end language-to-structure generation as a multi-objective optimization problem, and propose Generative Hierarchical Materials Search (GenMS) for controllable generation of crystal structures. GenMS consists of (1) a language model that takes high-level natural language as input and generates intermediate textual information about a crystal (e.g., chemical formulae), and (2) a diffusion model that takes intermediate information as input and generates low-level continuous value crystal structures. GenMS additionally uses a graph neural network to predict properties (e.g., formation energy) from the generated crystal structures. During inference, GenMS leverages all three components to conduct a forward tree search over the space of possible structures. Experiments show that GenMS outperforms other alternatives of directly using language models to generate structures both in satisfying user request and in generating low-energy structures. We confirm that GenMS is able to generate common crystal structures such as double perovskites, or spinels, solely from natural language input, and hence can form the foundation for more complex structure generation in near future.

The science of fractography revolves around the correlation between topographic characteristics of the fracture surface and the mechanisms and external conditions leading to their creation. While being a topic of investigation for centuries, it has remained mostly qualitative to date. A quantitative analysis of fracture surfaces is of prime interest for both the scientific community and the industrial sector, bearing the potential for improved understanding on the mechanisms controlling the fracture process and at the same time assessing the reliability of computational models currently being used for material design. With new advances in the field of image analysis, and specifically with machine learning tools becoming more accessible and reliable, it is now feasible to automate the process of extracting meaningful information from fracture surface images. Here, we propose a method of identifying and quantifying the relative appearance of intergranular and transgranular fracture events from scanning electron microscope images. The newly proposed method is based on a convolutional neural network algorithm for semantic segmentation. The proposed method is extensively tested and evaluated against two ceramic material systems (Al_2O_3,MgAl_2O_4) and shows high prediction accuracy, despite being trained on only one material system (MgAl_2O_4). While here attention is focused on brittle fracture characteristics, the method can be easily extended to account for other fracture morphologies, such as dimples, fatigue striations, etc.

Material reconstruction from a photograph is a key component of 3D content creation democratization. We propose to formulate this ill-posed problem as a controlled synthesis one, leveraging the recent progress in generative deep networks. We present ControlMat, a method which, given a single photograph with uncontrolled illumination as input, conditions a diffusion model to generate plausible, tileable, high-resolution physically-based digital materials. We carefully analyze the behavior of diffusion models for multi-channel outputs, adapt the sampling process to fuse multi-scale information and introduce rolled diffusion to enable both tileability and patched diffusion for high-resolution outputs. Our generative approach further permits exploration of a variety of materials which could correspond to the input image, mitigating the unknown lighting conditions. We show that our approach outperforms recent inference and latent-space-optimization methods, and carefully validate our diffusion process design choices. Supplemental materials and additional details are available at: https://gvecchio.com/controlmat/.

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

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.

Creating photorealistic materials for light transport algorithms requires carefully fine-tuning a set of material properties to achieve a desired artistic effect. This is typically a lengthy process that involves a trained artist with specialized knowledge. In this work, we present a technique that aims to empower novice and intermediate-level users to synthesize high-quality photorealistic materials by only requiring basic image processing knowledge. In the proposed workflow, the user starts with an input image and applies a few intuitive transforms (e.g., colorization, image inpainting) within a 2D image editor of their choice, and in the next step, our technique produces a photorealistic result that approximates this target image. Our method combines the advantages of a neural network-augmented optimizer and an encoder neural network to produce high-quality output results within 30 seconds. We also demonstrate that it is resilient against poorly-edited target images and propose a simple extension to predict image sequences with a strict time budget of 1-2 seconds per image.

The use of copyrighted materials in training generative language models raises critical legal and ethical questions. This paper presents a framework for and the results of empirically assessing the impact of copyrighted materials on the performance of large language models (LLMs) for Norwegian. We found that both books and newspapers contribute positively when the models are evaluated on a diverse set of Norwegian benchmarks, while fiction works possibly lead to decreased performance. Our experiments could inform the creation of a compensation scheme for authors whose works contribute to AI development.

Novel view acoustic synthesis (NVAS) aims to render binaural audio at any target viewpoint, given a mono audio emitted by a sound source at a 3D scene. Existing methods have proposed NeRF-based implicit models to exploit visual cues as a condition for synthesizing binaural audio. However, in addition to low efficiency originating from heavy NeRF rendering, these methods all have a limited ability of characterizing the entire scene environment such as room geometry, material properties, and the spatial relation between the listener and sound source. To address these issues, we propose a novel Audio-Visual Gaussian Splatting (AV-GS) model. To obtain a material-aware and geometry-aware condition for audio synthesis, we learn an explicit point-based scene representation with an audio-guidance parameter on locally initialized Gaussian points, taking into account the space relation from the listener and sound source. To make the visual scene model audio adaptive, we propose a point densification and pruning strategy to optimally distribute the Gaussian points, with the per-point contribution in sound propagation (e.g., more points needed for texture-less wall surfaces as they affect sound path diversion). Extensive experiments validate the superiority of our AV-GS over existing alternatives on the real-world RWAS and simulation-based SoundSpaces datasets.

We propose ZeST, a method for zero-shot material transfer to an object in the input image given a material exemplar image. ZeST leverages existing diffusion adapters to extract implicit material representation from the exemplar image. This representation is used to transfer the material using pre-trained inpainting diffusion model on the object in the input image using depth estimates as geometry cue and grayscale object shading as illumination cues. The method works on real images without any training resulting a zero-shot approach. Both qualitative and quantitative results on real and synthetic datasets demonstrate that ZeST outputs photorealistic images with transferred materials. We also show the application of ZeST to perform multiple edits and robust material assignment under different illuminations. Project Page: https://ttchengab.github.io/zest

Creating high quality and realistic materials in computer graphics is a challenging and time-consuming task, which requires great expertise. In this paper, we present MatFuse, a novel unified approach that harnesses the generative power of diffusion models (DM) to simplify the creation of SVBRDF maps. Our DM-based pipeline integrates multiple sources of conditioning, such as color palettes, sketches, and pictures, enabling fine-grained control and flexibility in material synthesis. This design allows for the combination of diverse information sources (e.g., sketch + image embedding), enhancing creative possibilities in line with the principle of compositionality. We demonstrate the generative capabilities of the proposed method under various conditioning settings; on the SVBRDF estimation task, we show that our method yields performance comparable to state-of-the-art approaches, both qualitatively and quantitatively.

Photometric stereo typically demands intricate data acquisition setups involving multiple light sources to recover surface normals accurately. In this paper, we propose MERLiN, an attention-based hourglass network that integrates single image-based inverse rendering and relighting within a single unified framework. We evaluate the performance of photometric stereo methods using these relit images and demonstrate how they can circumvent the underlying challenge of complex data acquisition. Our physically-based model is trained on a large synthetic dataset containing complex shapes with spatially varying BRDF and is designed to handle indirect illumination effects to improve material reconstruction and relighting. Through extensive qualitative and quantitative evaluation, we demonstrate that the proposed framework generalizes well to real-world images, achieving high-quality shape, material estimation, and relighting. We assess these synthetically relit images over photometric stereo benchmark methods for their physical correctness and resulting normal estimation accuracy, paving the way towards single-shot photometric stereo through physically-based relighting. This work allows us to address the single image-based inverse rendering problem holistically, applying well to both synthetic and real data and taking a step towards mitigating the challenge of data acquisition in photometric stereo.

We introduce StableMaterials, a novel approach for generating photorealistic physical-based rendering (PBR) materials that integrate semi-supervised learning with Latent Diffusion Models (LDMs). Our method employs adversarial training to distill knowledge from existing large-scale image generation models, minimizing the reliance on annotated data and enhancing the diversity in generation. This distillation approach aligns the distribution of the generated materials with that of image textures from an SDXL model, enabling the generation of novel materials that are not present in the initial training dataset. Furthermore, we employ a diffusion-based refiner model to improve the visual quality of the samples and achieve high-resolution generation. Finally, we distill a latent consistency model for fast generation in just four steps and propose a new tileability technique that removes visual artifacts typically associated with fewer diffusion steps. We detail the architecture and training process of StableMaterials, the integration of semi-supervised training within existing LDM frameworks and show the advantages of our approach. Comparative evaluations with state-of-the-art methods show the effectiveness of StableMaterials, highlighting its potential applications in computer graphics and beyond. StableMaterials is publicly available at https://gvecchio.com/stablematerials.

2D diffusion model, which often contains unwanted baked-in shading effects and results in unrealistic rendering effects in the downstream applications. Generating Physically Based Rendering (PBR) materials instead of just RGB textures would be a promising solution. However, directly distilling the PBR material parameters from 2D diffusion models still suffers from incorrect material decomposition, such as baked-in shading effects in albedo. We introduce DreamMat, an innovative approach to resolve the aforementioned problem, to generate high-quality PBR materials from text descriptions. We find out that the main reason for the incorrect material distillation is that large-scale 2D diffusion models are only trained to generate final shading colors, resulting in insufficient constraints on material decomposition during distillation. To tackle this problem, we first finetune a new light-aware 2D diffusion model to condition on a given lighting environment and generate the shading results on this specific lighting condition. Then, by applying the same environment lights in the material distillation, DreamMat can generate high-quality PBR materials that are not only consistent with the given geometry but also free from any baked-in shading effects in albedo. Extensive experiments demonstrate that the materials produced through our methods exhibit greater visual appeal to users and achieve significantly superior rendering quality compared to baseline methods, which are preferable for downstream tasks such as game and film production.

Inverse path tracing has recently been applied to joint material and lighting estimation, given geometry and multi-view HDR observations of an indoor scene. However, it has two major limitations: path tracing is expensive to compute, and ambiguities exist between reflection and emission. Our Factorized Inverse Path Tracing (FIPT) addresses these challenges by using a factored light transport formulation and finds emitters driven by rendering errors. Our algorithm enables accurate material and lighting optimization faster than previous work, and is more effective at resolving ambiguities. The exhaustive experiments on synthetic scenes show that our method (1) outperforms state-of-the-art indoor inverse rendering and relighting methods particularly in the presence of complex illumination effects; (2) speeds up inverse path tracing optimization to less than an hour. We further demonstrate robustness to noisy inputs through material and lighting estimates that allow plausible relighting in a real scene. The source code is available at: https://github.com/lwwu2/fipt

Inverse rendering of an object under entirely unknown capture conditions is a fundamental challenge in computer vision and graphics. Neural approaches such as NeRF have achieved photorealistic results on novel view synthesis, but they require known camera poses. Solving this problem with unknown camera poses is highly challenging as it requires joint optimization over shape, radiance, and pose. This problem is exacerbated when the input images are captured in the wild with varying backgrounds and illuminations. Standard pose estimation techniques fail in such image collections in the wild due to very few estimated correspondences across images. Furthermore, NeRF cannot relight a scene under any illumination, as it operates on radiance (the product of reflectance and illumination). We propose a joint optimization framework to estimate the shape, BRDF, and per-image camera pose and illumination. Our method works on in-the-wild online image collections of an object and produces relightable 3D assets for several use-cases such as AR/VR. To our knowledge, our method is the first to tackle this severely unconstrained task with minimal user interaction. Project page: https://markboss.me/publication/2022-samurai/ Video: https://youtu.be/LlYuGDjXp-8

E-commerce platforms should provide detailed product descriptions (attribute values) for effective product search and recommendation. However, attribute value information is typically not available for new products. To predict unseen attribute values, large quantities of labeled training data are needed to train a traditional supervised learning model. Typically, it is difficult, time-consuming, and costly to manually label large quantities of new product profiles. In this paper, we propose a novel method to efficiently and effectively extract unseen attribute values from new products in the absence of labeled data (zero-shot setting). We propose HyperPAVE, a multi-label zero-shot attribute value extraction model that leverages inductive inference in heterogeneous hypergraphs. In particular, our proposed technique constructs heterogeneous hypergraphs to capture complex higher-order relations (i.e. user behavior information) to learn more accurate feature representations for graph nodes. Furthermore, our proposed HyperPAVE model uses an inductive link prediction mechanism to infer future connections between unseen nodes. This enables HyperPAVE to identify new attribute values without the need for labeled training data. We conduct extensive experiments with ablation studies on different categories of the MAVE dataset. The results demonstrate that our proposed HyperPAVE model significantly outperforms existing classification-based, generation-based large language models for attribute value extraction in the zero-shot setting.

The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for the discovery of new materials, which can target applications such as energy or electronic devices. However, most current methods for crystal structure prediction are computationally expensive, slowing the pace of innovation. Seeding structure prediction algorithms with quality generated candidates can overcome a major bottleneck. Here, we introduce CrystaLLM, a methodology for the versatile generation of crystal structures, based on the autoregressive large language modeling (LLM) of the Crystallographic Information File (CIF) format. Trained on millions of CIF files, CrystaLLM focuses on modeling crystal structures through text. CrystaLLM can produce plausible crystal structures for a wide range of inorganic compounds unseen in training, as demonstrated by ab initio simulations. The integration with predictors of formation energy permits the use of a Monte Carlo Tree Search algorithm to improve the generation of meaningful structures. Our approach challenges conventional representations of crystals, and demonstrates the potential of LLMs for learning effective 'world models' of crystal chemistry, which will lead to accelerated discovery and innovation in materials science.

Recovering the geometry and materials of objects from a single image is challenging due to its under-constrained nature. In this paper, we present Neural LightRig, a novel framework that boosts intrinsic estimation by leveraging auxiliary multi-lighting conditions from 2D diffusion priors. Specifically, 1) we first leverage illumination priors from large-scale diffusion models to build our multi-light diffusion model on a synthetic relighting dataset with dedicated designs. This diffusion model generates multiple consistent images, each illuminated by point light sources in different directions. 2) By using these varied lighting images to reduce estimation uncertainty, we train a large G-buffer model with a U-Net backbone to accurately predict surface normals and materials. Extensive experiments validate that our approach significantly outperforms state-of-the-art methods, enabling accurate surface normal and PBR material estimation with vivid relighting effects. Code and dataset are available on our project page at https://projects.zxhezexin.com/neural-lightrig.

Recent works in inverse rendering have shown promise in using multi-view images of an object to recover shape, albedo, and materials. However, the recovered components often fail to render accurately under new lighting conditions due to the intrinsic challenge of disentangling albedo and material properties from input images. To address this challenge, we introduce MaterialFusion, an enhanced conventional 3D inverse rendering pipeline that incorporates a 2D prior on texture and material properties. We present StableMaterial, a 2D diffusion model prior that refines multi-lit data to estimate the most likely albedo and material from given input appearances. This model is trained on albedo, material, and relit image data derived from a curated dataset of approximately ~12K artist-designed synthetic Blender objects called BlenderVault. we incorporate this diffusion prior with an inverse rendering framework where we use score distillation sampling (SDS) to guide the optimization of the albedo and materials, improving relighting performance in comparison with previous work. We validate MaterialFusion's relighting performance on 4 datasets of synthetic and real objects under diverse illumination conditions, showing our diffusion-aided approach significantly improves the appearance of reconstructed objects under novel lighting conditions. We intend to publicly release our BlenderVault dataset to support further research in this field.

Synthesizing NeRFs under arbitrary lighting has become a seminal problem in the last few years. Recent efforts tackle the problem via the extraction of physically-based parameters that can then be rendered under arbitrary lighting, but they are limited in the range of scenes they can handle, usually mishandling glossy scenes. We propose RRM, a method that can extract the materials, geometry, and environment lighting of a scene even in the presence of highly reflective objects. Our method consists of a physically-aware radiance field representation that informs physically-based parameters, and an expressive environment light structure based on a Laplacian Pyramid. We demonstrate that our contributions outperform the state-of-the-art on parameter retrieval tasks, leading to high-fidelity relighting and novel view synthesis on surfacic scenes.

The evaluation of Handwritten Text Recognition (HTR) models during their development is straightforward: because HTR is a supervised problem, the usual data split into training, validation, and test data sets allows the evaluation of models in terms of accuracy or error rates. However, the evaluation process becomes tricky as soon as we switch from development to application. A compilation of a new (and forcibly smaller) ground truth (GT) from a sample of the data that we want to apply the model on and the subsequent evaluation of models thereon only provides hints about the quality of the recognised text, as do confidence scores (if available) the models return. Moreover, if we have several models at hand, we face a model selection problem since we want to obtain the best possible result during the application phase. This calls for GT-free metrics to select the best model, which is why we (re-)introduce and compare different metrics, from simple, lexicon-based to more elaborate ones using standard language models and masked language models (MLM). We show that MLM-based evaluation can compete with lexicon-based methods, with the advantage that large and multilingual transformers are readily available, thus making compiling lexical resources for other metrics superfluous.

We propose a learning-based method to recover normals, specularity, and roughness from a single diffuse image of a material, using microgeometry appearance as our primary cue. Previous methods that work on single images tend to produce over-smooth outputs with artifacts, operate at limited resolution, or train one model per class with little room for generalization. Previous methods that work on single images tend to produce over-smooth outputs with artifacts, operate at limited resolution, or train one model per class with little room for generalization. In contrast, in this work, we propose a novel capture approach that leverages a generative network with attention and a U-Net discriminator, which shows outstanding performance integrating global information at reduced computational complexity. We showcase the performance of our method with a real dataset of digitized textile materials and show that a commodity flatbed scanner can produce the type of diffuse illumination required as input to our method. Additionally, because the problem might be illposed -more than a single diffuse image might be needed to disambiguate the specular reflection- or because the training dataset is not representative enough of the real distribution, we propose a novel framework to quantify the model's confidence about its prediction at test time. Our method is the first one to deal with the problem of modeling uncertainty in material digitization, increasing the trustworthiness of the process and enabling more intelligent strategies for dataset creation, as we demonstrate with an active learning experiment.

We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset for the CGCNN is independent of Density Functional Theory (DFT) and only relies on the crystal and atomic information, while that for the FCNN is based on a rich attribute list mined from Materialsproject.org. The results show that the optimized FCNN is three layer deep and is able to predict the scattering-time independent thermoelectric powerfactor much better than the CGCNN (or XGBoost), suggesting that bonding and density of states descriptors informed from materials science knowledge obtained partially from DFT are vital to predict functional properties.

Depth sensing is an important problem for 3D vision-based robotics. Yet, a real-world active stereo or ToF depth camera often produces noisy and incomplete depth which bottlenecks robot performances. In this work, we propose D3RoMa, a learning-based depth estimation framework on stereo image pairs that predicts clean and accurate depth in diverse indoor scenes, even in the most challenging scenarios with translucent or specular surfaces where classical depth sensing completely fails. Key to our method is that we unify depth estimation and restoration into an image-to-image translation problem by predicting the disparity map with a denoising diffusion probabilistic model. At inference time, we further incorporated a left-right consistency constraint as classifier guidance to the diffusion process. Our framework combines recently advanced learning-based approaches and geometric constraints from traditional stereo vision. For model training, we create a large scene-level synthetic dataset with diverse transparent and specular objects to compensate for existing tabletop datasets. The trained model can be directly applied to real-world in-the-wild scenes and achieve state-of-the-art performance in multiple public depth estimation benchmarks. Further experiments in real environments show that accurate depth prediction significantly improves robotic manipulation in various scenarios.

We present MatAtlas, a method for consistent text-guided 3D model texturing. Following recent progress we leverage a large scale text-to-image generation model (e.g., Stable Diffusion) as a prior to texture a 3D model. We carefully design an RGB texturing pipeline that leverages a grid pattern diffusion, driven by depth and edges. By proposing a multi-step texture refinement process, we significantly improve the quality and 3D consistency of the texturing output. To further address the problem of baked-in lighting, we move beyond RGB colors and pursue assigning parametric materials to the assets. Given the high-quality initial RGB texture, we propose a novel material retrieval method capitalized on Large Language Models (LLM), enabling editabiliy and relightability. We evaluate our method on a wide variety of geometries and show that our method significantly outperform prior arts. We also analyze the role of each component through a detailed ablation study.

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

We present Meta 3D AssetGen (AssetGen), a significant advancement in text-to-3D generation which produces faithful, high-quality meshes with texture and material control. Compared to works that bake shading in the 3D object's appearance, AssetGen outputs physically-based rendering (PBR) materials, supporting realistic relighting. AssetGen generates first several views of the object with factored shaded and albedo appearance channels, and then reconstructs colours, metalness and roughness in 3D, using a deferred shading loss for efficient supervision. It also uses a sign-distance function to represent 3D shape more reliably and introduces a corresponding loss for direct shape supervision. This is implemented using fused kernels for high memory efficiency. After mesh extraction, a texture refinement transformer operating in UV space significantly improves sharpness and details. AssetGen achieves 17% improvement in Chamfer Distance and 40% in LPIPS over the best concurrent work for few-view reconstruction, and a human preference of 72% over the best industry competitors of comparable speed, including those that support PBR. Project page with generated assets: https://assetgen.github.io

Robotic grasping in scenes with transparent and specular objects presents great challenges for methods relying on accurate depth information. In this paper, we introduce NeuGrasp, a neural surface reconstruction method that leverages background priors for material-agnostic grasp detection. NeuGrasp integrates transformers and global prior volumes to aggregate multi-view features with spatial encoding, enabling robust surface reconstruction in narrow and sparse viewing conditions. By focusing on foreground objects through residual feature enhancement and refining spatial perception with an occupancy-prior volume, NeuGrasp excels in handling objects with transparent and specular surfaces. Extensive experiments in both simulated and real-world scenarios show that NeuGrasp outperforms state-of-the-art methods in grasping while maintaining comparable reconstruction quality. More details are available at https://neugrasp.github.io/.

This paper presents the development of a specialized chatbot for materials science, leveraging the Llama-2 language model, and continuing pre-training on the expansive research articles in the materials science domain from the S2ORC dataset. The methodology involves an initial pretraining phase on over one million domain-specific papers, followed by an instruction-tuning process to refine the chatbot's capabilities. The chatbot is designed to assist researchers, educators, and students by providing instant, context-aware responses to queries in the field of materials science. We make the four trained checkpoints (7B, 13B, with or without chat ability) freely available to the research community at https://github.com/Xianjun-Yang/Quokka.

Scientific information extraction (SciIE), which aims to automatically extract information from scientific literature, is becoming more important than ever. However, there are no existing SciIE datasets for polymer materials, which is an important class of materials used ubiquitously in our daily lives. To bridge this gap, we introduce POLYIE, a new SciIE dataset for polymer materials. POLYIE is curated from 146 full-length polymer scholarly articles, which are annotated with different named entities (i.e., materials, properties, values, conditions) as well as their N-ary relations by domain experts. POLYIE presents several unique challenges due to diverse lexical formats of entities, ambiguity between entities, and variable-length relations. We evaluate state-of-the-art named entity extraction and relation extraction models on POLYIE, analyze their strengths and weaknesses, and highlight some difficult cases for these models. To the best of our knowledge, POLYIE is the first SciIE benchmark for polymer materials, and we hope it will lead to more research efforts from the community on this challenging task. Our code and data are available on: https://github.com/jerry3027/PolyIE.

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.

We introduce RoboNinja, a learning-based cutting system for multi-material objects (i.e., soft objects with rigid cores such as avocados or mangos). In contrast to prior works using open-loop cutting actions to cut through single-material objects (e.g., slicing a cucumber), RoboNinja aims to remove the soft part of an object while preserving the rigid core, thereby maximizing the yield. To achieve this, our system closes the perception-action loop by utilizing an interactive state estimator and an adaptive cutting policy. The system first employs sparse collision information to iteratively estimate the position and geometry of an object's core and then generates closed-loop cutting actions based on the estimated state and a tolerance value. The "adaptiveness" of the policy is achieved through the tolerance value, which modulates the policy's conservativeness when encountering collisions, maintaining an adaptive safety distance from the estimated core. Learning such cutting skills directly on a real-world robot is challenging. Yet, existing simulators are limited in simulating multi-material objects or computing the energy consumption during the cutting process. To address this issue, we develop a differentiable cutting simulator that supports multi-material coupling and allows for the generation of optimized trajectories as demonstrations for policy learning. Furthermore, by using a low-cost force sensor to capture collision feedback, we were able to successfully deploy the learned model in real-world scenarios, including objects with diverse core geometries and soft materials.

Neural language models encode rich knowledge about entities and their relationships which can be extracted from their representations using probing. Common properties of nouns (e.g., red strawberries, small ant) are, however, more challenging to extract compared to other types of knowledge because they are rarely explicitly stated in texts. We hypothesize this to mainly be the case for perceptual properties which are obvious to the participants in the communication. We propose to extract these properties from images and use them in an ensemble model, in order to complement the information that is extracted from language models. We consider perceptual properties to be more concrete than abstract properties (e.g., interesting, flawless). We propose to use the adjectives' concreteness score as a lever to calibrate the contribution of each source (text vs. images). We evaluate our ensemble model in a ranking task where the actual properties of a noun need to be ranked higher than other non-relevant properties. Our results show that the proposed combination of text and images greatly improves noun property prediction compared to powerful text-based language models.

The rapid advancement of Large Language Models (LLMs) and Large Multimodal Models (LMMs) has heightened the demand for AI-based scientific assistants capable of understanding scientific articles and figures. Despite progress, there remains a significant gap in evaluating models' comprehension of professional, graduate-level, and even PhD-level scientific content. Current datasets and benchmarks primarily focus on relatively simple scientific tasks and figures, lacking comprehensive assessments across diverse advanced scientific disciplines. To bridge this gap, we collected a multimodal, multidisciplinary dataset from open-access scientific articles published in Nature Communications journals. This dataset spans 72 scientific disciplines, ensuring both diversity and quality. We created benchmarks with various tasks and settings to comprehensively evaluate LMMs' capabilities in understanding scientific figures and content. Our evaluation revealed that these tasks are highly challenging: many open-source models struggled significantly, and even GPT-4V and GPT-4o faced difficulties. We also explored using our dataset as training resources by constructing visual instruction-following data, enabling the 7B LLaVA model to achieve performance comparable to GPT-4V/o on our benchmark. Additionally, we investigated the use of our interleaved article texts and figure images for pre-training LMMs, resulting in improvements on the material generation task. The source dataset, including articles, figures, constructed benchmarks, and visual instruction-following data, is open-sourced.

Dielectric materials, with high tunability at microwave frequencies, are key components in the design of microwave communication systems. Dense Ba0.6Sr0.4TiO3 (BST) ceramics, with different grain sizes, were prepared in order to optimise the dielectric tunability via polar nano cluster effects. Dielectric permittivity and loss measurements were carried at both high and low frequencies and were supported by results from X-ray powder diffraction, scanning and transmission electron microscopies, Raman spectroscopy and piezoresponse force microscopy. The concentration of polar nano clusters, whose sizes are found to be in the range 20 to 50 nm, and the dielectric tunability increase with increasing grain size. A novel method for measurement of the microwave tunability in bulk dielectrics is presented. The highest tunability of 32% is achieved in ceramics with an average grain size of 10 um. The tunability of BST ceramics with applied DC field is demonstrated in a prototype small resonant antenna.

Reconstructing the shape and spatially varying surface appearances of a physical-world object as well as its surrounding illumination based on 2D images (e.g., photographs) of the object has been a long-standing problem in computer vision and graphics. In this paper, we introduce an accurate and highly efficient object reconstruction pipeline combining neural based object reconstruction and physics-based inverse rendering (PBIR). Our pipeline firstly leverages a neural SDF based shape reconstruction to produce high-quality but potentially imperfect object shape. Then, we introduce a neural material and lighting distillation stage to achieve high-quality predictions for material and illumination. In the last stage, initialized by the neural predictions, we perform PBIR to refine the initial results and obtain the final high-quality reconstruction of object shape, material, and illumination. Experimental results demonstrate our pipeline significantly outperforms existing methods quality-wise and performance-wise.

Capturing geometric and material information from images remains a fundamental challenge in computer vision and graphics. Traditional optimization-based methods often require hours of computational time to reconstruct geometry, material properties, and environmental lighting from dense multi-view inputs, while still struggling with inherent ambiguities between lighting and material. On the other hand, learning-based approaches leverage rich material priors from existing 3D object datasets but face challenges with maintaining multi-view consistency. In this paper, we introduce IDArb, a diffusion-based model designed to perform intrinsic decomposition on an arbitrary number of images under varying illuminations. Our method achieves accurate and multi-view consistent estimation on surface normals and material properties. This is made possible through a novel cross-view, cross-domain attention module and an illumination-augmented, view-adaptive training strategy. Additionally, we introduce ARB-Objaverse, a new dataset that provides large-scale multi-view intrinsic data and renderings under diverse lighting conditions, supporting robust training. Extensive experiments demonstrate that IDArb outperforms state-of-the-art methods both qualitatively and quantitatively. Moreover, our approach facilitates a range of downstream tasks, including single-image relighting, photometric stereo, and 3D reconstruction, highlighting its broad applications in realistic 3D content creation.

In an ongoing effort to understand planet formation the link between the chemistry of the protoplanetary disk and the properties of resulting planets have long been a subject of interest. These connections have generally been made between mature planets and young protoplanetary disks through the carbon-to-oxygen (C/O) ratio. In a rare number of systems, young protoplanets have been found within their natal protoplanetary disks. These systems offer a unique opportunity to directly study the delivery of gas from the protoplanetary disk to the planet. In this work we post-process 3D numerical simulations of an embedded Jupiter-massed planet in its protoplanetary disk to explore the chemical evolution of gas as it flows from the disk to the planet. The relevant dust to this chemical evolution is assumed to be small, co-moving grains with a reduced dust-to-gas ratio indicative of the upper atmosphere of a protoplanetary disk. We find that as the gas enters deep into the planet's gravitational well, it warms significantly (up to sim 800 K), releasing all of the volatile content from the ice phase. This change in phase can influence our understanding of the delivery of volatile species to the atmospheres of giant planets. The primary carbon, oxygen, and sulfur carrying ices: CO_2, H_2O, and H_2S are released into the gas phase and along with the warm gas temperatures near the embedded planets lead to the production of unique species like CS, SO, and SO_2 compared to the protoplanetary disk. We compute the column densities of SO, SO_2, CS, and H_2CS in our model and find that their values are consistent with previous observational studies.