Environmental sustainability, particularly in relation to climate change, is a key concern for consumers, producers, and policymakers. The carbon footprint, based on greenhouse gas emissions, is a standard metric for quantifying the contribution to climate change of activities and is often assessed using life cycle assessment (LCA). However, conducting LCA is complex due to opaque and global supply chains, as well as fragmented data. This paper presents a methodology that combines advances in LCA and publicly available databases with knowledge-augmented AI techniques, including retrieval-augmented generation, to estimate cradle-to-gate carbon footprints of food products. Our methodology is implemented as a chatbot interface that allows users to interactively explore the carbon impact of composite meals and relate the results to familiar activities.

We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations, and learning ground state properties of molecules calculated by Density Functional Theory. Some of the key features of our network are that (a) each neuron explicitly corresponds to a subset of atoms; (b) the activation of each neuron is covariant to rotations, ensuring that overall the network is fully rotationally invariant. Furthermore, the non-linearity in our network is based upon tensor products and the Clebsch-Gordan decomposition, allowing the network to operate entirely in Fourier space. Cormorant significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries in the MD-17 dataset, and is competitive with other methods at learning geometric, energetic, electronic, and thermodynamic properties of molecules on the GDB-9 dataset.

I n light of this, we introduce MA TAI, a generalist ML framework for alloy property prediction and inverse design. Unlike task - specific models, MA TAI integrate s domain knowledge from diverse alloy systems and support s multi - objective, constraint - aware optimization across broad compositional spaces . The framework consists of four core components: 1) a holistic alloy database containing over 10,000 experimentally verified compositions, aggregated from open databases, literature, and in - house experiments; 2) foundational property predictor s capable of estimating multiple alloy properties such as density, yield strength (YS), ultimate tensile s trength (UTS), and elongation directly from alloy compositions; 3) a generalist alloy designer that performs constrained optimization over multiple objectives, enabling the discovery of promising alloy candidates without exhaustive searches; and 4) an iterative AI - experiment feedback loop that continuously refines the model through experimental validation of AI - generated candidates . To demonstrate the effectiveness and robustness of MA TAI, we apply the framework to the titanium (Ti) - based alloys, a canonical aerospace alloy system valued for its low density with high strength . Using MA TAI, we identifi ed novel compositions that achieve high strength (>1000 MPa) and moderate elongation (>5%) while retaining a low density (< 4.45 g/cm

Constitutive models are fundamental to solid mechanics and materials science, underpinning the quantitative description and prediction of material responses under diverse loading conditions. Traditional phenomenological models, which are derived through empirical fitting, often lack generalizability and rely heavily on expert intuition and predefined functional forms. In this work, we propose a graph - based equation discovery framework for the automated discovery of constitutive laws directly from multisourc e experimental data. This framework expresses equations as directed graphs, where nodes represent operators and variables, edges denote computational relations, and edge features encode parametric dependencies . This enables the generation and optimization of free - form symbolic expressions with undetermined material - specific parameters . Through the proposed framework, we have discovered new constitutive models for strain - rate effects in alloy steel materials and the deformation behavior of lithium metal. Com pared with conventional empirical models, these new models exhibit compact analytical structures and achieve higher accuracy. The proposed graph - based equation discovery framework provides a generalizable and interpretable approach for data - driven scientific mode l ling, particularly in contexts where traditional empirical formulations are inadequate for representing complex physical phenomena. Keywords: Constitutive model, graph, equation discovery, solid mechanics, data - driven modelling . Introduction Constitutive laws serve as fundamental elements in solid mechanics, establishing the relationship between kinematic measures and static quantities to characterize material - specific behavior. Unlike conservation principles and kinematic relations, which are derived from first principles and regarded as axiomatic foundations, constitutive models encapsulate empirical descriptions of material responses to external stimuli . Accordingly, they are typically established through phenomenological approaches, guided by systematic experimentation and theoretical generalization, to characterize nonlinear behaviors across varying conditions ( 1) . The accuracy and generality of constitutive models are critical for the reliability of mechanical analysis, directly influencing both theoretical developments and practical applications in computational mechanics and materials engineering.

Accurate prediction of small molecule solubility using material-sparing approaches is critical for accelerating synthesis and process optimization, yet experimental measurement is costly and many learning approaches either depend on quantumderived descriptors or offer limited interpretability. We introduce Solvaformer, a geometry-aware graph transformer that models solutions as multiple molecules with independent SE(3) symmetries. The architecture combines intramolecular SE(3)-equivariant attention with intermolecular scalar attention, enabling cross-molecular communication without imposing spurious relative geometry. We train Solvaformer in a multi-task setting to predict both solubility (log S) and solvation free energy, using an alternating-batch regimen that trains on quantum-mechanical data (CombiSolv-QM) and on experimental measurements (BigSolDB 2.0). Solvaformer attains the strongest overall performance among the learned models and approaches a DFT-assisted gradient-boosting baseline, while outperforming an EquiformerV2 ablation and sequence-based alternatives. In addition, token-level attention produces chemically coherent attributions: case studies recover known intra- vs. inter-molecular hydrogen-bonding patterns that govern solubility differences in positional isomers. Taken together, Solvaformer provides an accurate, scalable, and interpretable approach to solution-phase property prediction by uniting geometric inductive bias with a mixed dataset training strategy on complementary computational and experimental data.

Microscopy such as Scanning Tunneling Microscopy (STM), Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM) are essential tools in material imaging at micro- and nanoscale resolutions to extract physical knowledge and materials structure-property relationships. However, tuning microscopy controls (e.g. scanning speed, current setpoint, tip bias etc.) to obtain a high-quality of images is a non-trivial and time-consuming effort. On the other hand, with sub-standard images, the key features are not accurately discovered due to noise and artifacts, leading to erroneous analysis. Existing denoising models mostly build on generalizing the weak signals as noises while the strong signals are enhanced as key features, which is not always the case in microscopy images, thus can completely erase a significant amount of hidden physical information. To address these limitations, we propose a global denoising model (GDM) to smartly remove artifacts of microscopy images while preserving weaker but physically important features. The proposed model is developed based on 1) first designing a two-imaging input channel of non-pair and goal specific pre-processed images with user-defined trade-off information between two channels and 2) then integrating a loss function of pixel- and fast Fourier-transformed (FFT) based on training the U-net model. We compared the proposed GDM with the non-FFT denoising model over STM-generated images of Copper(Cu) and Silicon(Si) materials, AFM-generated Pantoea sp.YR343 bio-film images and SEM-generated plastic degradation images. We believe this proposed workflow can be extended to improve other microscopy image quality and will benefit the experimentalists with the proposed design flexibility to smartly tune via domain-experts preferences.

As industrial operations move to the state, residents find that their drinking water has been promised to companies. In 2019, Corpus Christi, Texas's eighth-largest city, moved forward with plans to build a desalination plant. The facility, which was expected to be completed by 2023, at a cost of a hundred and forty million dollars, would convert seawater into fresh water to be used by the area's many refineries and chemical plants. The former mayor called it "a pretty significant day in the life of our city." In anticipation of the plant's opening, the city committed to provide tens of millions of gallons of water per day to new industrial operations, including a plastics plant co-owned by ExxonMobil and the Saudi Basic Industries Corporation, a lithium refinery for Tesla batteries, and a "specialty chemicals" plant operated by Chemours.

We propose an interpretable machine learning framework to help identify trade data discrepancies that are challenging to detect with traditional methods. Our system analyzes trade data to find a novel inverse price-volume signature, a pattern where reported volumes increase as average unit prices decrease. The model achieves 0.9375 accuracy and was validated by comparing large-scale UN data with detailed firm-level data, confirming that the risk signatures are consistent. This scalable tool provides customs authorities with a transparent, data-driven method to shift from conventional to priority-based inspection protocols, translating complex data into actionable intelligence to support international environmental policies.

Evacuation simulation is essential for building safety design, ensuring properly planned evacuation routes. However, traditional evacuation simulation relies heavily on refined modeling with extensive parameters, making it challenging to adopt such methods in a rapid iteration process in early design stages. Thus, this study proposes DiffEvac, a novel method to learn building evacuation patterns based on Generative Models (GMs), for efficient evacuation simulation and enhanced safety design. Initially, a dataset of 399 diverse functional layouts and corresponding evacuation heatmaps of buildings was established. Then, a decoupled feature representation is proposed to embed physical features like layouts and occupant density for GMs. Finally, a diffusion model based on image prompts is proposed to learn evacuation patterns from simulated evacuation heatmaps. Compared to existing research using Conditional GANs with RGB representation, DiffEvac achieves up to a 37.6% improvement in SSIM, 142% in PSNR, and delivers results 16 times faster, thereby cutting simulation time to 2 minutes. Case studies further demonstrate that the proposed method not only significantly enhances the rapid design iteration and adjustment process with efficient evacuation simulation but also offers new insights and technical pathways for future safety optimization in intelligent building design. The research implication is that the approach lowers the modeling burden, enables large-scale what-if exploration, and facilitates coupling with multi-objective design tools.

Phase retrieval in inline holography is a fundamental yet ill-posed inverse problem due to the nonlinear coupling between amplitude and phase in coherent imaging. We present a novel off-the-shelf solution that leverages a diffusion model trained solely on object amplitude to recover both amplitude and phase from diffraction intensities. Using a predictor-corrector sampling framework with separate likelihood gradients for amplitude and phase, our method enables complex field reconstruction without requiring ground-truth phase data for training. We validate the proposed approach through extensive simulations and experiments, demonstrating robust generalization across diverse object shapes, imaging system configurations, and modalities, including lensless setups. Notably, a diffusion prior trained on simple amplitude data (e.g., polystyrene beads) successfully reconstructs complex biological tissue structures, highlighting the method's adaptability. This framework provides a cost-effective, generalizable solution for nonlinear inverse problems in computational imaging, and establishes a foundation for broader coherent imaging applications beyond holography.