Designing materials with targeted properties remain s challenging due to the vastness of chemical space and the scarcity of propert y-labeled data. While r ecent advances in generative models offer a promising w ay for inverse design, most approaches require large datasets and must be retrained for every new target property. Here, we introduce the EGMOF ( Efficient Generation of MOFs), a hybrid diffusion-transformer framework that overcome s these limitations through a modular, descriptor - mediated workflow. EGMOF decomposes inverse design into two steps: (1) a one -dimensional diffusion model (Prop2Desc) that maps desired properties to chemically meaningful descriptors followed by (2) a transformer model (Desc2MOF) that generates structures from the se descriptors. This modular hybrid design enables minimal retraining and maintains high accuracy even under small-data conditions. On a hydrogen uptake dataset, EGMOF achieved over 95 % validity and 84% hit rate, representing significant improvements of up to 57 % in validity and 14% in hit rate compared to existing methods, while remaining effective with only 1,000 training samples . Moreover, our model successfully performed conditional generation across 29 diverse property datasets, including CoREMOF, QMOF, and text - mined experimental datasets, whereas previous models have not. This work presents a data - efficient, generalizable approach to the inverse design of diverse MOFs and highlights the potential of modular inverse design workflows for broader materials discovery.

Sequential deep learning models excel in domains with temporal or sequential dependencies, but their complexity necessitates post-hoc feature attribution methods for understanding their predictions. While existing techniques quantify feature importance, they inherently assume fixed feature ordering - conflating the effects of (1) feature values and (2) their positions within input sequences. To address this gap, we introduce OrdShap, a novel attribution method that disentangles these effects by quantifying how a model's predictions change in response to permuting feature position. We establish a game-theoretic connection between OrdShap and Sanchez-Bergantiños values, providing a theoretically grounded approach to position-sensitive attribution. Empirical results from health, natural language, and synthetic datasets highlight OrdShap's effectiveness in capturing feature value and feature position attributions, and provide deeper insight into model behavior.

Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling and sequence-based architectures for product generation, offer faster alternatives to quantum-chemistry searches. But diffusion models remain constrained by their stochastic differential equation (SDE) dynamics, which suffer from inefficiency and limited controllability. We show that flow matching, a deterministic ordinary differential (ODE) formulation, can replace SDE-based diffusion for molecular and reaction generation. We introduce MolGEN, a conditional flow-matching framework that learns an optimal transport path to transport Gaussian priors to target chemical distributions. On benchmarks used by TSDiff and OA-ReactDiff, MolGEN surpasses TS geometry accuracy and barrier-height prediction while reducing sampling to sub-second inference. MolGEN also supports open-ended product generation with competitive top-k accuracy and avoids mass/electron-balance violations common to sequence models. In a realistic test on the $γ$-ketohydroperoxide decomposition network, MolGEN yields higher fractions of valid and intended TSs with markedly fewer quantum-chemistry evaluations than string-based baselines. These results demonstrate that deterministic flow matching provides a unified, accurate, and computationally efficient foundation for molecular generative modeling, signaling that flow matching is the future for molecular generation across chemistry.

New York's new mayor Zohran Mamdani tells Trump'I have four words for you' in blistering victory speech quoting his socialist hero, bragging about'toppling a dynasty' and promising a'new dawn' Driver screaming'Allahu Akbar' ploughs in to pedestrians'trying to hit everyone he encountered' on French holiday island leaving ten injured This Leftist election landslide was caused by the same vile disease that's triggered a GOP civil war. Amazon signals it's finally fed up with Whole Foods' sluggish sales - and is making sweeping, controversial changes Why Mamdani's socialist revolution in New York has sparked a civil war for Democrats... and Trump is secretly loving it Simone Biles details all the plastic surgery she's had after her boob job this summer Inside Kate and William's forever home: Princess is kitting out Forest Lodge in her preferred'classic contemporary style' to create a'lovely but absolutely inoffensive' look REVEALED: Fattest states in America ranked... including region where three-quarters of residents are obese Now he's dead, here's the full story of what happened that day... and the ghastly aftermath no one knows about Shocking moment Mexico's president is groped by man who grabs her breasts and tries to kiss her Miss Universe contestant called'dumb' in humiliating dressing-down by official hits back with powerful speech as furious organisers condemn her treatment and he issues grovelling apology Hollywood A-listers may be blacklisted for'antisemitism' under Paramount's new anti-woke leadership Nepo baby turns heads at Glamour Women Of The Year Awards in a glitzy gold sequin feathered gown - but can YOU guess who her A-list mother is? New footage reveals the moments before football manager collapsed and died mid-match, leaving his players in disbelief, as it emerges he'complained about fish he had eaten' hours before Texas teen'tears masterpiece from wall at the Met in unhinged meltdown' before being handed in by his MOTHER Scientists have been faced with a huge dilemma, as research reveals that reducing air pollution has increased global warming . While smog kills millions of people every year, it also whitens clouds - making them more reflective. So by slashing air pollution, we're inadvertently diminishing the brightness of clouds, which are key regulators of global temperature.

This study investigates the application of Random Forest Regression for predicting mechanical properties of alloy steel-Elongation, Tensile Strength, and Yield Strength-from material composition features including Iron (Fe), Chromium (Cr), Nickel (Ni), Manganese (Mn), Silicon (Si), Copper (Cu), Carbon (C), and deformation percentage during cold rolling. Utilizing a dataset comprising these features, we trained and evaluated the Random Forest model, achieving high predictive performance as evidenced by R2 scores and Mean Squared Errors (MSE). The results demonstrate the model's efficacy in providing accurate predictions, which is validated through various performance metrics including residual plots and learning curves. The findings underscore the potential of ensemble learning techniques in enhancing material property predictions, with implications for industrial applications in material science.

Extending the field of magnetic manipulation to conductive, non-magnetic objects opens the door for a wide array of applications previously limited to hard or soft magnetic materials. Of particular interest is the recycling of space debris through the use of oscillating magnetic fields, which represent a cache of raw materials in an environment particularly suited to the low forces generated from inductive magnetic manipulation. Building upon previous work that demonstrated 3D open-loop position control by leveraging the opposing dipole moment created from induced eddy currents, this work demonstrates closed-loop position control of a semi-buoyant aluminum sphere in lab tests, and the efficacy of varying methods for force inversion is explored. The closed-loop methods represent a critical first step towards wider applications for 3-DOF position control of induced magnetic dipoles.

Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-$π$, and $π$-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet accurately learning them alongside covalent forces remains a core challenge for machine-learned force fields (MLFFs). This challenge is acute for global models that use Coulomb-matrix (CM) descriptors compared under Euclidean/Frobenius metrics in multifragment settings. We show that the mismatch between predominantly covalent force labels and the CM's overrepresentation of intermolecular features biases single-model training and degrades force-field fidelity. To address this, we introduce \textit{$Δ$-sGDML}, a scale-aware formulation within the sGDML framework that explicitly decouples intra- and intermolecular physics by training fragment-specific models alongside a dedicated binding model, then composing them at inference. Across benzene dimers, host-guest complexes (C$_{60}$@buckycatcher, NO$_3^-$@i-corona[6]arene), benzene-water, and benzene-Na$^+$, \mbox{$Δ$-sGDML} delivers consistent gains over a single global model, with fragment-resolved force-error reductions up to \textbf{75\%}, without loss of energy accuracy. Furthermore, molecular-dynamics simulations further confirm that the $Δ$-model yields a reliable force field for C$_{60}$@buckycatcher, producing stable trajectories across a wide range of temperatures (10-400~K), unlike the single global model, which loses stability above $\sim$200~K. The method offers a practical route to homogenize per-fragment errors and recover reliable noncovalent physics in global MLFFs.

The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and the time-consuming and expensive trial-and-error experimental screening. Concurrently, machine learning (ML) offers significant potential for accelerating materials discovery. However, applying ML to PSCs remains a major challenge due to data scarcity and limitations of traditional quantitative structure-property relationship (QSPR) models. Here, we apply a chemical informed transfer learning framework based on pre-trained deep neural networks, which achieves high accuracy in predicting the molecular modulator's effect on the power conversion efficiency (PCE) of PSCs. This framework is established through systematical benchmarking of diverse molecular representations, enabling lowcost and high-throughput virtual screening over 79,043 commercially available molecules. Furthermore, we leverage interpretability techniques to visualize the learned chemical representation and experimentally characterize the resulting modulator-perovskite interactions. The top molecular modulators identified by the framework are subsequently validated experimentally, delivering a remarkably improved champion PCE of 26.91% in PSCs.

Flexible tactile sensors are increasingly used in real-world applications such as robotic grippers, prosthetic hands, wearable gloves, and assistive devices, where they need to conform to curved and irregular surfaces. However, most existing tactile sensors are calibrated only on flat substrates, and their accuracy and consistency degrade once mounted on curved geometries. This limitation restricts their reliability in practical use. To address this challenge, we develop a calibration model for a widely used resistive tactile sensor design that enables accurate force estimation on one-dimensional curved surfaces. We then train a neural network (a multilayer perceptron) to predict local curvature from baseline sensor outputs recorded under no applied load, achieving an R2 score of 0.91. The proposed approach is validated on five daily objects with varying curvatures under forces from 2 N to 8 N. Results show that the curvature-aware calibration maintains consistent force accuracy across all surfaces, while flat-surface calibration underestimates force as curvature increases. Our results demonstrate that curvature-aware modeling improves the accuracy, consistency, and reliability of flexible tactile sensors, enabling dependable performance across real-world applications.

Energy estimation is critical to impact identification on aerospace composites, where low-velocity impacts can induce internal damage that is undetectable at the surface. Current methodologies for energy prediction are often constrained by data sparsity, signal noise, complex feature interdependencies, non-linear dynamics, massive design spaces, and the ill-posed nature of the inverse problem. This study introduces a physics-informed framework that embeds domain knowledge into machine learning through a dedicated input space. The approach combines observational biases, which guide the design of physics-motivated features, with targeted feature selection to retain only the most informative indicators. Features are extracted from time, frequency, and time-frequency domains to capture complementary aspects of the structural response. A structured feature selection process integrating statistical significance, correlation filtering, dimensionality reduction, and noise robustness ensures physical relevance and interpretability. Exploratory data analysis further reveals domain-specific trends, yielding a reduced feature set that captures essential dynamic phenomena such as amplitude scaling, spectral redistribution, and transient signal behaviour. Together, these steps produce a compact set of energy-sensitive indicators with both statistical robustness and physical significance, resulting in impact energy predictions that remain interpretable and traceable to measurable structural responses. Using this optimised input space, a fully-connected neural network is trained and validated with experimental data from multiple impact scenarios, including pristine and damaged states. The resulting model demonstrates significantly improved impact energy prediction accuracy, reducing errors by a factor of three compared to conventional time-series techniques and purely data-driven models.