Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data corruption and domain knowledge incorporation. While effective, the two ways also lead to molecular semantics altering and limited generalization capability, respectively. To this end, we relate the \textbf{L}in\textbf{E} graph with \textbf{MO}lecular graph co\textbf{N}trastive learning and propose a novel method termed \textit{LEMON}. Specifically, by contrasting the given graph with the corresponding line graph, the graph encoder can freely encode the molecular semantics without omission. Furthermore, we present a new patch with edge attribute fusion and two local contrastive losses enhance information transmission and tackle hard negative samples. Compared with state-of-the-art (SOTA) methods for view generation, superior performance on molecular property prediction suggests the effectiveness of our proposed framework.

The present study examines the effectiveness of applying Artificial Intelligence methods in an automotive production environment to predict unknown lead times in a non-cycle-controlled production area. Data structures are analyzed to identify contextual features and then preprocessed using one-hot encoding. Methods selection focuses on supervised machine learning techniques. In supervised learning methods, regression and classification methods are evaluated. Continuous regression based on target size distribution is not feasible. Classification methods analysis shows that Ensemble Learning and Support Vector Machines are the most suitable. Preliminary study results indicate that gradient boosting algorithms LightGBM, XGBoost, and CatBoost yield the best results. After further testing and extensive hyperparameter optimization, the final method choice is the LightGBM algorithm. Depending on feature availability and prediction interval granularity, relative prediction accuracies of up to 90% can be achieved. Further tests highlight the importance of periodic retraining of AI models to accurately represent complex production processes using the database. The research demonstrates that AI methods can be effectively applied to highly variable production data, adding business value by providing an additional metric for various control tasks while outperforming current non AI-based systems.

This paper investigates a class of stochastic bilevel optimization problems where the upper-level function is nonconvex with potentially unbounded smoothness and the lower-level problem is strongly convex. These problems have significant applications in sequential data learning, such as text classification using recurrent neural networks. The unbounded smoothness is characterized by the smoothness constant of the upper-level function scaling linearly with the gradient norm, lacking a uniform upper bound. Existing state-of-the-art algorithms require $\widetilde{O}(1/\epsilon^4)$ oracle calls of stochastic gradient or Hessian/Jacobian-vector product to find an $\epsilon$-stationary point. However, it remains unclear if we can further improve the convergence rate when the assumptions for the function in the population level also hold for each random realization almost surely. To address this issue, we propose a new Accelerated Bilevel Optimization algorithm named AccBO. The algorithm updates the upper-level variable by normalized stochastic gradient descent with recursive momentum and the lower-level variable by the stochastic Nesterov accelerated gradient descent algorithm with averaging. We prove that our algorithm achieves an oracle complexity of $\widetilde{O}(1/\epsilon^3)$ to find an $\epsilon$-stationary point, when the lower-level stochastic gradient's variance is $O(\epsilon)$. Our proof relies on a novel lemma characterizing the dynamics of stochastic Nesterov accelerated gradient descent algorithm under distribution drift with high probability for the lower-level variable, which is of independent interest and also plays a crucial role in analyzing the hypergradient estimation error over time. Experimental results on various tasks confirm that our proposed algorithm achieves the predicted theoretical acceleration and significantly outperforms baselines in bilevel optimization.

However, practical scenarios often involve only a handful of target samples, potentially lying outside the training support, which requires the capability of extrapolation. In this work, we aim to provide a theoretical understanding of when extrapolation is possible and offer principled methods to achieve it without requiring an on-support target distribution. To this end, we formulate the extrapolation problem with a latent-variable model that embodies the minimal change principle in causal mechanisms. Under this formulation, we cast the extrapolation problem into a latent-variable identification problem. We provide realistic conditions on shift properties and the estimation objectives that lead to identification even when only one off-support target sample is available, tackling the most challenging scenarios. Our theory reveals the intricate interplay between the underlying manifold's smoothness and the shift properties. We showcase how our theoretical results inform the design of practical adaptation algorithms.

Introduction: Substance use disorders (SUDs) have emerged as a pressing public health crisis in the United States, with adolescent substance use often leading to SUDs in adulthood. Effective strategies are needed to prevent this progression. To help in filling this need, we develop a novel and the first-ever absolute risk prediction model for cannabis use disorder (CUD) for adolescent or young adult cannabis users. Methods: We train a Bayesian machine learning model that provides a personalized CUD absolute risk for adolescent or young adult cannabis users using data from the National Longitudinal Study of Adolescent to Adult Health. Model performance is assessed using 5-fold cross-validation (CV) with area under the curve (AUC) and ratio of the expected to observed number of cases (E/O). External validation of the final model is conducted using two independent datasets. Results: The proposed model has five risk factors: biological sex, delinquency, and scores on personality traits of conscientiousness, neuroticism, and openness. For predicting CUD risk within five years of first cannabis use, AUC and E/O, computed via 5-fold CV, were 0.68 and 0.95, respectively. For the same type of prediction in external validation, AUC values were 0.64 and 0.75, with E/O values of 0.98 and 1, indicating good discrimination and calibration performances of the model. Discussion and Conclusion: The proposed model is the first absolute risk prediction model for an SUD. It can aid clinicians in identifying adolescent/youth substance users at a high risk of developing CUD in future for clinically appropriate interventions.

We study the gradient descent (GD) dynamics of a depth-2 linear neural network with a single input and output. We show that GD converges at an explicit linear rate to a global minimum of the training loss, even with a large stepsize -- about $2/\textrm{sharpness}$. It still converges for even larger stepsizes, but may do so very slowly. We also characterize the solution to which GD converges, which has lower norm and sharpness than the gradient flow solution. Our analysis reveals a trade off between the speed of convergence and the magnitude of implicit regularization. This sheds light on the benefits of training at the ``Edge of Stability'', which induces additional regularization by delaying convergence and may have implications for training more complex models.

This paper introduces a diagonal adaptive kernel model that dynamically learns kernel eigenvalues and output coefficients simultaneously during training. Unlike fixed-kernel methods tied to the neural tangent kernel theory, the diagonal adaptive kernel model adapts to the structure of the truth function, significantly improving generalization over fixed-kernel methods, especially when the initial kernel is misaligned with the target. Moreover, we show that the adaptivity comes from learning the right eigenvalues during training, showing a feature learning behavior. By extending to deeper parameterization, we further show how extra depth enhances adaptability and generalization. This study combines the insights from feature learning and implicit regularization and provides new perspective into the adaptivity and generalization potential of neural networks beyond the kernel regime.

The rapid expansion of citizen science initiatives has led to a significant growth of biodiversity databases, and particularly presence-only (PO) observations. PO data are invaluable for understanding species distributions and their dynamics, but their use in a Species Distribution Model (SDM) is curtailed by sampling biases and the lack of information on absences. Poisson point processes are widely used for SDMs, with Maxent being one of the most popular methods. Maxent maximises the entropy of a probability distribution across sites as a function of predefined transformations of variables, called features. In contrast, neural networks and deep learning have emerged as a promising technique for automatic feature extraction from complex input variables. Arbitrarily complex transformations of input variables can be learned from the data efficiently through backpropagation and stochastic gradient descent (SGD). In this paper, we propose DeepMaxent, which harnesses neural networks to automatically learn shared features among species, using the maximum entropy principle. To do so, it employs a normalised Poisson loss where for each species, presence probabilities across sites are modelled by a neural network. We evaluate DeepMaxent on a benchmark dataset known for its spatial sampling biases, using PO data for calibration and presence-absence (PA) data for validation across six regions with different biological groups and covariates. Our results indicate that DeepMaxent performs better than Maxent and other leading SDMs across all regions and taxonomic groups. The method performs particularly well in regions of uneven sampling, demonstrating substantial potential to increase SDM performances. In particular, our approach yields more accurate predictions than traditional single-species models, which opens up new possibilities for methodological enhancement.

With the rapid development of digital services, a large volume of personally identifiable information (PII) is stored online and is subject to cyberattacks such as Identity fraud. Most recently, the use of Artificial Intelligence (AI) enabled deep fake technologies has significantly increased the complexity of identity fraud. Fraudsters may use these technologies to create highly sophisticated counterfeit personal identification documents, photos and videos. These advancements in the identity fraud landscape pose challenges for identity fraud detection and society at large. There is a pressing need to review and understand identity fraud detection methods, their limitations and potential solutions. This research aims to address this important need by using the well-known systematic literature review method. This paper reviewed a selected set of 43 papers across 4 major academic literature databases. In particular, the review results highlight the two types of identity fraud prevention and detection methods, in-depth and open challenges. The results were also consolidated into a taxonomy of AI-based identity fraud detection and prevention methods including key insights and trends. Overall, this paper provides a foundational knowledge base to researchers and practitioners for further research and development in this important area of digital identity fraud.

The development of neural sequence models, such as Transformers [Vaswani et al., 2017], along with the improvements in large-scale self-supervised learning, has opened the door to universal language understanding and generation. This achievement is largely motivated by pre-training: we separate common components from many neural network-based systems, and then train them on huge amounts of unlabeled data using self-supervision. These pre-trained models serve as foundation models that can be easily adapted to different tasks via fine-tuning or prompting. As a result, the paradigm of NLP has been enormously changed. In many cases, large-scale supervised learning for specific tasks is no longer required, and instead, we only need to adapt pre-trained foundation models.