Existing approaches to enforcing design constraints in Reinforcement Learning (RL) applications often rely on training-time penalties in the reward function or training/inference-time invalid action masking, but these methods either cannot be modified after training, or are limited in the types of constraints that can be implemented. To address this limitation, we propose Reinforcement Learning Constrained Beam Search (RLCBS) for inference-time refinement in combinatorial optimization problems. This method respects flexible, inference-time constraints that support exclusion of invalid actions and forced inclusion of desired actions, and employs beam search to maximize sequence probability for more sensible constraint incorporation. RLCBS is extensible to RL-based planning and optimization problems that do not require real-time solution, and we apply the method to optimize process parameters for a novel modular testbed for paper drying. An RL agent is trained to minimize energy consumption across varying machine speed levels by generating optimal dryer module and air supply temperature configurations. Our results demonstrate that RLCBS outperforms NSGA-II under complex design constraints on drying module configurations at inference-time, while providing a 2.58-fold or higher speed improvement.

Systemic drug administration often causes off-target effects limiting the efficacy of advanced therapies. Targeted drug delivery approaches increase local drug concentrations at the diseased site while minimizing systemic drug exposure. We present a magnetically guided microrobotic drug delivery system capable of precise navigation under physiological conditions. This platform integrates a clinical electromagnetic navigation system, a custom-designed release catheter, and a dissolvable capsule for accurate therapeutic delivery. In vitro tests showed precise navigation in human vasculature models, and in vivo experiments confirmed tracking under fluoroscopy and successful navigation in large animal models. The microrobot balances magnetic material concentration, contrast agent loading, and therapeutic drug capacity, enabling effective hosting of therapeutics despite the integration complexity of its components, offering a promising solution for precise targeted drug delivery.

Structural integrity is vital for maintaining the safety and longevity of concrete infrastructures such as bridges, tunnels, and walls. Traditional methods for detecting damages like cracks and spalls are labor-intensive, time-consuming, and prone to human error. To address these challenges, this study explores advanced data-driven techniques using deep learning for automated damage detection and analysis. Two state-of-the-art instance segmentation models, YOLO-v7 instance segmentation and Mask R-CNN, were evaluated using a dataset comprising 400 images, augmented to 10,995 images through geometric and color-based transformations to enhance robustness. The models were trained and validated using a dataset split into 90% training set, validation and test set 10%. Performance metrics such as precision, recall, mean average precision (mAP@0.5), and frames per second (FPS) were used for evaluation. YOLO-v7 achieved a superior mAP@0.5 of 96.1% and processed 40 FPS, outperforming Mask R-CNN, which achieved a mAP@0.5 of 92.1% with a slower processing speed of 18 FPS. The findings recommend YOLO-v7 instance segmentation model for real-time, high-speed structural health monitoring, while Mask R-CNN is better suited for detailed offline assessments. This study demonstrates the potential of deep learning to revolutionize infrastructure maintenance, offering a scalable and efficient solution for automated damage detection.

Reinforcement learning from human feedback (RLHF) has proven effective in aligning large language models (LLMs) with human preferences, but often at the cost of reduced output diversity. This trade-off between diversity and alignment quality remains a significant challenge. Drawing inspiration from curiosity-driven exploration in reinforcement learning, we introduce curiosity-driven RLHF (CD-RLHF), a framework that incorporates intrinsic rewards for novel states, alongside traditional sparse extrinsic rewards, to optimize both output diversity and alignment quality. We demonstrate the effectiveness of CD-RLHF through extensive experiments on a range of tasks, including text summarization and instruction following. Our approach achieves significant gains in diversity on multiple diversity-oriented metrics while maintaining alignment with human preferences comparable to standard RLHF. We make our code publicly available at https://github.com/ernie-research/CD-RLHF.

Recent years have witnessed extensive efforts to enhance Large Language Models (LLMs) across various domains, alongside growing attention to their ethical implications. However, a critical challenge remains largely overlooked: LLMs must balance between rejecting harmful requests for safety and accommodating legitimate ones for utility. This paper presents a Direct Preference Optimization (DPO) based alignment framework that achieves better overall performance by addressing this ethical-utility trade-off, using chemical domain applications as a proof-of-concept. Our alignment pipeline starts with a GPT-assisted three-phase data generation scheme, in which we create LibraChemQA, a chemical question-answering dataset comprising 31.6k triplet instances. By incorporating an innovative balanced seed in the data generation process, our framework systematically considers both legitimate and illegitimate requests. The framework also introduces a rephrasing mechanism for efficient data augmentation that enhances the model's chemical comprehension. We further develop a novel hybrid evaluation scheme with LLM judges for precise assessment of both safety and utility. Experimental results demonstrate our model's substantial improvements in overall performance where both safety and utility are considered - our resulting model, LibraChem, outperforms leading LLMs including Claude-3, GPT-4o, and LLaMA-3 by margins of 13.44%, 7.16%, and 7.10% respectively on our released benchmark.

The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts. Recent machine learning work on catalyst modeling has focused on prediction of the energy, but has so far not yet demonstrated significant out-of-distribution generalization. Here we investigate another approach based on the pointwise learning of the Kohn-Sham charge-density. On a new dataset of bulk catalysts with charge densities, we show density models can generalize to new structures with combinations of elements not seen at train time, a form of combinatorial generalization. We show that over 80% of binary and ternary test cases achieve faster convergence than standard baselines in Density Functional Theory, amounting to an average reduction of 13% in the number of iterations required to reach convergence, which may be of independent interest.

In the current study, the fatigue life of QSTE340TM steel was modelled using a machine learning method, namely, a neural network. This problem was solved by a Multi-Layer Perceptron (MLP) neural network with a 3-75-1 architecture, which allows the prediction of the crack length based on the number of load cycles N, the stress ratio R, and the overload ratio Rol. The proposed model showed high accuracy, with mean absolute percentage error (MAPE) ranging from 0.02% to 4.59% for different R and Rol. The neural network effectively reveals the nonlinear relationships between input parameters and fatigue crack growth, providing reliable predictions for different loading conditions.

Analyzing the planet at scale with satellite imagery and machine learning is a dream that has been constantly hindered by the cost of difficult-to-access highly-representative high-resolution imagery. To remediate this, we introduce here the WorldStratified dataset. The largest and most varied such publicly available dataset, at Airbus SPOT 6/7 satellites' high resolution of up to 1.5 m/pixel, empowered by European Space Agency's Phi-Lab as part of the ESA-funded QueryPlanet project, we curate 10,000 sq km of unique locations to ensure stratified representation of all types of land-use across the world: from agriculture to ice caps, from forests to multiple urbanization densities. We also enrich those with locations typically under-represented in ML datasets: sites of humanitarian interest, illegal mining sites, and settlements of persons at risk. We accompany this dataset with an open-source Python package to: rebuild or extend the WorldStrat dataset, train and infer baseline algorithms, and learn with abundant tutorials, all compatible with the popular EO-learn toolbox.

Carbon Nanotube has long been seen as a promising candidate for high-performance electronic material, yet its unique 1D structure leads to challenges in device fabrication. Many processing approaches have been proposed to produce better performing CNTFETs and this explosion of data needs an efficient way to explore.

Geometric Deep Learning has recently made striking progress with the advent of continuous Deep Implicit Fields. They allow for detailed modeling of watertight surfaces of arbitrary topology while not relying on a 3D Euclidean grid, resulting in a learnable parameterization that is not limited in resolution. Unfortunately, these methods are often not suitable for applications that require an explicit mesh-based surface representation because converting an implicit field to such a representation relies on the Marching Cubes algorithm, which cannot be differentiated with respect to the underlying implicit field. In this work, we remove this limitation and introduce a differentiable way to produce explicit surface mesh representations from Deep Signed Distance Functions. Our key insight is that by reasoning on how implicit field perturbations impact local surface geometry, one can ultimately differentiate the 3D location of surface samples with respect to the underlying deep implicit field.