Large Language Models (LLMs) have transformed artificial intelligence by excelling in complex natural language processing tasks. Their ability to generate human-like text has opened new possibilities for market research, particularly in conjoint analysis, where understanding consumer preferences is essential but often resource-intensive. Traditional survey-based methods face limitations in scalability and cost, making LLM-generated data a promising alternative. However, while LLMs have the potential to simulate real consumer behavior, recent studies highlight a significant gap between LLM-generated and human data, with biases introduced when substituting between the two. In this paper, we address this gap by proposing a novel statistical data augmentation approach that efficiently integrates LLM-generated data with real data in conjoint analysis. Our method leverages transfer learning principles to debias the LLM-generated data using a small amount of human data. This results in statistically robust estimators with consistent and asymptotically normal properties, in contrast to naive approaches that simply substitute human data with LLM-generated data, which can exacerbate bias. We validate our framework through an empirical study on COVID-19 vaccine preferences, demonstrating its superior ability to reduce estimation error and save data and costs by 24.9% to 79.8%. In contrast, naive approaches fail to save data due to the inherent biases in LLM-generated data compared to human data. Another empirical study on sports car choices validates the robustness of our results. Our findings suggest that while LLM-generated data is not a direct substitute for human responses, it can serve as a valuable complement when used within a robust statistical framework.

Clinical assessments for neuromuscular disorders, such as Spinal Muscular Atrophy (SMA) and Duchenne Muscular Dystrophy (DMD), continue to rely on subjective measures to monitor treatment response and disease progression. We introduce a novel method using wearable sensors to objectively assess motor function during daily activities in 19 patients with DMD, 9 with SMA, and 13 age-matched controls. Pediatric movement data is complex due to confounding factors such as limb length variations in growing children and variability in movement speed. Our approach uses Shape-based Principal Component Analysis to align movement trajectories and identify distinct kinematic patterns, including variations in motion speed and asymmetry. Both DMD and SMA cohorts have individuals with motor function on par with healthy controls. Notably, patients with SMA showed greater activation of the motion asymmetry pattern. We further combined projections on these principal components with partial least squares (PLS) to identify a covariation mode with a canonical correlation of r = 0.78 (95% CI: [0.34, 0.94]) with muscle fat infiltration, the Brooke score (a motor function score), and age-related degenerative changes, proposing a novel motor function index. This data-driven method can be deployed in home settings, enabling better longitudinal tracking of treatment efficacy for children with neuromuscular disorders.

Identifying the interaction targets of bioactive compounds is a foundational element for deciphering their pharmacological effects. Target prediction algorithms equip researchers with an effective tool to rapidly scope and explore potential targets. Here, we introduce the COMET, a multi-technological modular target prediction tool that provides comprehensive predictive insights, including similar active compounds, three-dimensional predicted binding modes, and probability scores, all within an average processing time of less than 10 minutes per task. With meticulously curated data, the COMET database encompasses 990,944 drug-target interaction pairs and 45,035 binding pockets, enabling predictions for 2,685 targets, which span confirmed and exploratory therapeutic targets for human diseases. In comparative testing using datasets from ChEMBL and BindingDB, COMET outperformed five other well-known algorithms, offering nearly an 80% probability of accurately identifying at least one true target within the top 15 predictions for a given compound. COMET also features a user-friendly web server, accessible freely at https://www.pdbbind-plus.org.cn/comet.

The dramatic increase in consumption of ultra-processed food has been associated with numerous adverse health effects. Given the public health consequences linked to ultra-processed food consumption, it is highly relevant to build computational models to predict the processing of food products. We created a range of machine learning, deep learning, and NLP models to predict the extent of food processing by integrating the FNDDS dataset of food products and their nutrient profiles with their reported NOVA processing level. Starting with the full nutritional panel of 102 features, we further implemented coarse-graining of features to 65 and 13 nutrients by dropping flavonoids and then by considering the 13-nutrient panel of FDA, respectively. LGBM Classifier and Random Forest emerged as the best model for 102 and 65 nutrients, respectively, with an F1-score of 0.9411 and 0.9345 and MCC of 0.8691 and 0.8543. For the 13-nutrient panel, Gradient Boost achieved the best F1-score of 0.9284 and MCC of 0.8425. We also implemented NLP based models, which exhibited state-of-the-art performance.

Statistical protocols are often used for decision-making involving multiple parties, each with their own incentives, private information, and ability to influence the distributional properties of the data. We study a game-theoretic version of hypothesis testing in which a statistician, also known as a principal, interacts with strategic agents that can generate data. The statistician seeks to design a testing protocol with controlled error, while the data-generating agents, guided by their utility and prior information, choose whether or not to opt in based on expected utility maximization. This strategic behavior affects the data observed by the statistician and, consequently, the associated testing error. We analyze this problem for general concave and monotonic utility functions and prove an upper bound on the Bayes false discovery rate (FDR). Underlying this bound is a form of prior elicitation: we show how an agent's choice to opt in implies a certain upper bound on their prior null probability. Our FDR bound is unimprovable in a strong sense, achieving equality at a single point for an individual agent and at any countable number of points for a population of agents. We also demonstrate that our testing protocols exhibit a desirable maximin property when the principal's utility is considered. To illustrate the qualitative predictions of our theory, we examine the effects of risk aversion, reward stochasticity, and signal-to-noise ratio, as well as the implications for the Food and Drug Administration's testing protocols.

Clinical trials are an indispensable part of the drug development process, bridging the gap between basic research and clinical application. During the development of new drugs, clinical trials are used not only to evaluate the safety and efficacy of the drug but also to explore its dosage, treatment regimens, and potential side effects. This review discusses the various stages of clinical trials, including Phase I (safety assessment), Phase II (preliminary efficacy evaluation), Phase III (large-scale validation), and Phase IV (post-marketing surveillance), highlighting the characteristics of each phase and their interrelationships. Additionally, the paper addresses the major challenges encountered in clinical trials, such as ethical issues, subject recruitment difficulties, diversity and representativeness concerns, and proposes strategies for overcoming these challenges. With the advancement of technology, innovative technologies such as artificial intelligence, big data, and digitalization are gradually transforming clinical trial design and implementation, improving trial efficiency and data quality. The article also looks forward to the future of clinical trials, particularly the impact of emerging therapies such as gene therapy and immunotherapy on trial design, as well as the importance of regulatory reforms and global collaboration. In conclusion, the core role of clinical trials in drug development will continue to drive the progress of innovative drug development and clinical treatment.

As key models in geometric deep learning, graph neural networks have demonstrated enormous power in molecular data analysis. Recently, a specially-designed learning scheme, known as Kolmogorov-Arnold Network (KAN), shows unique potential for the improvement of model accuracy, efficiency, and explainability. Here we propose the first non-trivial Kolmogorov-Arnold Network-based Graph Neural Networks (KA-GNNs), including KAN-based graph convolutional networks(KA-GCN) and KAN-based graph attention network (KA-GAT). The essential idea is to utilizes KAN's unique power to optimize GNN architectures at three major levels, including node embedding, message passing, and readout. Further, with the strong approximation capability of Fourier series, we develop Fourier series-based KAN model and provide a rigorous mathematical prove of the robust approximation capability of this Fourier KAN architecture. To validate our KA-GNNs, we consider seven most-widely-used benchmark datasets for molecular property prediction and extensively compare with existing state-of-the-art models. It has been found that our KA-GNNs can outperform traditional GNN models. More importantly, our Fourier KAN module can not only increase the model accuracy but also reduce the computational time. This work not only highlights the great power of KA-GNNs in molecular property prediction but also provides a novel geometric deep learning framework for the general non-Euclidean data analysis.

Graph Neural Networks (GNNs) have emerged as powerful models for learning from graph-structured data. However, GNNs lack the inherent semantic understanding capability of rich textual node attributes, limiting their effectiveness in applications. On the other hand, we empirically observe that for existing GNN models, no one can consistently outperforms others across diverse datasets. In this paper, we study whether LLMs can act as an ensembler for multi-GNNs and propose the LensGNN model. The model first aligns multiple GNNs, mapping the representations of different GNNs into the same space. Then, through LoRA fine-tuning, it aligns the space between the GNN and the LLM, injecting graph tokens and textual information into LLMs. This allows LensGNN to ensemble multiple GNNs and take advantage of the strengths of LLM, leading to a deeper understanding of both textual semantic information and graph structural information. The experimental results show that LensGNN outperforms existing models. This research advances text-attributed graph ensemble learning by providing a robust and superior solution for integrating semantic and structural information. We provide our code and data here: https://anonymous.4open.science/r/EnsemGNN-E267/.

We solve a Bayesian inverse Reynolds-averaged Navier-Stokes (RANS) problem that assimilates mean flow data by jointly reconstructing the mean flow field and learning its unknown RANS parameters. We devise an algorithm that learns the most likely parameters of an algebraic effective viscosity model, and estimates their uncertainties, from mean flow data of a turbulent flow. We conduct a flow MRI experiment to obtain mean flow data of a confined turbulent jet in an idealized medical device known as the FDA (Food and Drug Administration) nozzle. The algorithm successfully reconstructs the mean flow field and learns the most likely turbulence model parameters without overfitting. The methodology accepts any turbulence model, be it algebraic (explicit) or multi-equation (implicit), as long as the model is differentiable, and naturally extends to unsteady turbulent flows.

The drug development process is a critical challenge in the pharmaceutical industry due to its time-consuming nature and the need to discover new drug potentials to address various ailments. The initial step in drug development, drug target identification, often consumes considerable time. While valid, traditional methods such as in vivo and in vitro approaches are limited in their ability to analyze vast amounts of data efficiently, leading to wasteful outcomes. To expedite and streamline drug development, an increasing reliance on computer-aided drug design (CADD) approaches has merged. These sophisticated in silico methods offer a promising avenue for efficiently identifying viable drug candidates, thus providing pharmaceutical firms with significant opportunities to uncover new prospective drug targets. The main goal of this work is to review in silico methods used in the drug development process with a focus on identifying therapeutic targets linked to specific diseases at the genetic or protein level. This article thoroughly discusses A-to-Z in silico techniques, which are essential for identifying the targets of bioactive compounds and their potential therapeutic effects. This review intends to improve drug discovery processes by illuminating the state of these cutting-edge approaches, thereby maximizing the effectiveness and duration of clinical trials for novel drug target investigation.