Autonomous manipulation of powders remains a significant challenge for robotic automation in scientific laboratories. The inherent variability and complex physical interactions of powders in flow, coupled with variability in laboratory conditions necessitates adaptive automation. This work introduces FLIP, a flowability-informed powder weighing framework designed to enhance robotic policy learning for granular material handling. Our key contribution lies in using material flowability, quantified by the angle of repose, to optimise physics-based simulations through Bayesian inference. This yields material-specific simulation environments capable of generating accurate training data, which reflects diverse powder behaviours, for training "robot chemists". Building on this, FLIP integrates quantified flowability into a curriculum learning strategy, fostering efficient acquisition of robust robotic policies by gradually introducing more challenging, less flowable powders. We validate the efficacy of our method on a robotic powder weighing task under real-world laboratory conditions. Experimental results show that FLIP with a curriculum strategy achieves a low dispensing error of 2.12 +/- 1.53 mg, outperforming methods that do not leverage flowability data, such as domain randomisation (6.11 +/- 3.92 mg). These results demonstrate FLIP's improved ability to generalise to previously unseen, more cohesive powders and to new target masses.

In the context of self-driving laboratories (SDLs), ensuring automated and error-free capping is crucial, as it is a ubiquitous step in sample preparation. Automated capping in SDLs can occur in both large and small workspaces (e.g., inside a fume hood). However, most commercial capping machines are designed primarily for large spaces and are often too bulky for confined environments. Moreover, many commercial products are closed-source, which can make their integration into fully autonomous workflows difficult. This paper introduces an open-source capping machine suitable for compact spaces, which also integrates a vision system that recognises capping failure. The capping and uncapping processes are repeated 100 times each to validate the machine's design and performance. As a result, the capping machine reached a 100 % success rate for capping and uncapping. Furthermore, the machine sealing capacities are evaluated by capping 12 vials filled with solvents of different vapour pressures: water, ethanol and acetone. The vials are then weighed every 3 hours for three days. The machine's performance is benchmarked against an industrial capping machine (a Chemspeed station) and manual capping. The vials capped with the prototype lost 0.54 % of their content weight on average per day, while the ones capped with the Chemspeed and manually lost 0.0078 % and 0.013 %, respectively. The results show that the capping machine is a reasonable alternative to industrial and manual capping, especially when space and budget are limitations in SDLs.

As soft robot design matures, researchers have converged to sophisticated design paradigms to enable the development of more suitable platforms. Two such paradigms are soft-rigid hybrid robots, which utilize rigid structural materials in some aspect of the robot's design, and architectured materials, which deform based on geometric parameters as opposed to purely material ones. In this work, we combine the two design approaches, utilizing trimmed helicoid structures in series with rigid linkages. Additionally, we extend the literature on wave spring-inspired soft structures by deriving a mechanical model of the stiffness for arbitrary geometries. We present a novel manufacturing method for such structures utilizing an injection molding approach and we make available the design tool to generate 3D printed molds for arbitrary designs of this class. Finally, we produce a robot using the above methods and operate it in closed-loop demonstrations.

Structural Health Monitoring (SHM) is vital for maintaining the safety and longevity of civil infrastructure, yet current solutions remain constrained by cost, power consumption, scalability, and the complexity of data processing. Here, we present a diffractive vibration monitoring system, integrating a jointly optimized diffractive layer with a shallow neural network - base d backend to remotely extract 3D structural vibration spectra, offering a low - power, cost - effective and scalable solution. T his architecture eliminates the need for dense sensor arrays or extensive data acquisition; instead, it us es a spatially - optimized passive diffractive layer that encodes 3D structural displacements into modulated light, captured by a minimal number of detectors and decoded in real - time by shallow and low - power neural networ k s to reconstruct the 3D displacement spectra of structure s . The diffractive system ' s efficacy was demonstrated both numerically and experimentally using millimeter - wave illumination on a laboratory - scale building model with a 2 programmable shake table . O ur system achieves more than an order - of - magnitude improvement in accuracy over conventional optics or separately trained modules, establishing a foundation for high - throughput 3D monitoring of structures . Beyond SHM, the 3D vibration monitoring capabilities of this cost - effective and data - efficient framework establish a new computational sensing modality with potential applications in disaster resilience, aerospace diagnostics, and autonomous navigation -- where energy efficiency, low latency, and high - throughput are critical .

Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through transformer neural networks. These models have demonstrated significant ability to translate between the SMILES encodings of chemical products and reactants, but are constrained as a result of their autoregressive nature. We propose DiffER, an alternative template-free method for retrosynthesis prediction in the form of categorical diffusion, which allows the entire output SMILES sequence to be predicted in unison. We construct an ensemble of diffusion models which achieves state-of-the-art performance for top-1 accuracy and competitive performance for top-3, top-5, and top-10 accuracy among template-free methods. We prove that DiffER is a strong baseline for a new class of template-free model, capable of learning a variety of synthetic techniques used in laboratory settings and outperforming a variety of other template-free methods on top-k accuracy metrics. By constructing an ensemble of categorical diffusion models with a novel length prediction component with variance, our method is able to approximately sample from the posterior distribution of reactants, producing results with strong metrics of confidence and likelihood. Furthermore, our analyses demonstrate that accurate prediction of the SMILES sequence length is key to further boosting the performance of categorical diffusion models.

The field of health informatics has been profoundly influenced by the development of random forest models, which have led to significant advances in the interpretability of feature interactions. These models are characterized by their robustness to overfitting and parallelization, making them particularly useful in this domain. However, the increasing number of features and estimators in random forests can prevent domain experts from accurately interpreting global feature interactions, thereby compromising trust and regulatory compliance. A method called the surrogate interpretability graph has been developed to address this issue. It uses graphs and mixed-integer linear programming to analyze and visualize feature interactions. This improves their interpretability by visualizing the feature usage per decision-feature-interaction table and the most dominant hierarchical decision feature interactions for predictions. The implementation of a surrogate interpretable graph enhances global interpretability, which is critical for such a high-stakes domain.

Small molecules are essential to drug discovery, and graph-language models hold promise for learning molecular properties and functions from text. However, existing molecule-text datasets are limited in scale and informativeness, restricting the training of generalizable multimodal models. We present MolTextNet, a dataset of 2.5 million high-quality molecule-text pairs designed to overcome these limitations. To construct it, we propose a synthetic text generation pipeline that integrates structural features, computed properties, bioactivity data, and synthetic complexity. Using GPT-4o-mini, we create structured descriptions for 2.5 million molecules from ChEMBL35, with text over 10 times longer than prior datasets. MolTextNet supports diverse downstream tasks, including property prediction and structure retrieval. Pretraining CLIP-style models with Graph Neural Networks and ModernBERT on MolTextNet yields improved performance, highlighting its potential for advancing foundational multimodal modeling in molecular science. Our dataset is available at https://huggingface.co/datasets/liuganghuggingface/moltextnet.

Extracting useful signals or pattern to support important business decisions for example analyzing investment product traction and discovering customer preference, risk monitoring etc. from unstructured text is a challenging task. Capturing interaction of entities or concepts and association mining is a crucial component in text mining, enabling information extraction and reasoning over and knowledge discovery from text. Furthermore, it can be used to enrich or filter knowledge graphs to guide exploration processes, descriptive analytics and uncover hidden stories in the text. In this paper, we introduce a domain independent pipeline i.e., generalized framework to enable document filtering, entity extraction using various sources (or techniques) as plug-ins and association mining to build any text mining business use-case and quantitatively define a scoring metric for ranking purpose. The proposed framework has three major components a) Document filtering: filtering documents/text of interest from massive amount of texts b) Configurable entity extraction pipeline: include entity extraction techniques i.e., i) DBpedia Spotlight, ii) Spacy NER, iii) Custom Entity Matcher, iv) Phrase extraction (or dictionary) based c) Association Relationship Mining: To generates co-occurrence graph to analyse potential relationships among entities, concepts. Further, co-occurrence count based frequency statistics provide a holistic window to observe association trends or buzz rate in specific business context. The paper demonstrates the usage of framework as fundamental building box in two financial use-cases namely brand product discovery and vendor risk monitoring. We aim that such framework will remove duplicated effort, minimize the development effort, and encourage reusability and rapid prototyping in association mining business applications for institutions.

Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing challenge. Here we introduce DefectNet, a foundation machine learning model that predicts the chemical identity and concentration of substitutional point defects with multiple coexisting elements directly from vibrational spectra, specifically phonon density-of-states (PDoS). Trained on over 16,000 simulated spectra from 2,000 semiconductors, DefectNet employs a tailored attention mechanism to identify up to six distinct defect elements at concentrations ranging from 0.2% to 25%. The model generalizes well to unseen crystals across 56 elements and can be fine-tuned on experimental data. Validation using inelastic scattering measurements of SiGe alloys and MgB$_2$ superconductor demonstrates its accuracy and transferability. Our work establishes vibrational spectroscopy as a viable, non-destructive probe for point defect quantification in bulk materials, and highlights the promise of foundation models in data-driven defect engineering.

Soft Fin-Ray grippers can perform delicate and careful manipulation, which has caused notable attention in different fields. These grippers can handle objects of various forms and sizes safely. The internal structure of the Fin-Ray finger plays a significant role in its adaptability and grasping performance. However, modeling the non-linear grasp force and deformation behaviors for design purposes is challenging. Moreover, when the Fin-Ray finger becomes more rigid and capable of exerting higher forces, it becomes less delicate in handling objects. The contrast between these two objectives gives rise to a multi-objective optimization problem. In this study, we employ finite element method (FEM) to estimate the deflections and contact forces of the Fin-Ray, grasping cylindrical objects. This dataset is then used to construct a multilayer perception (MLP) for prediction of the contact force and the tip displacement. The FEM dataset consists of three input and four target features. The three input features of the MLP and optimization design variables are the thickness of the front and supporting beams, the thickness of the cross beams, and the equal spacing between the cross beams. In addition, the target features are the maximum contact forces and maximum tip displacements in x- and y-directions. The magnitude of maximum contact force and magnitude of maximum tip displacement are the two objectives, showing the trade-off between force and delicate manipulation in soft Fin-Ray grippers. Furthermore, the optimized set of solutions are found using multi-objective optimal techniques. We use non-dominated sorting genetic algorithm (NSGA-II) method for this purpose. Our findings demonstrate that our methodologies can be used to improve the design and gripping performance of soft robotic grippers, helping us to choose a design not only for delicate grasping but also for high-force applications.