We introduce a cryptographic method to hide an arbitrary secret payload in the response of a Large Language Model (LLM). A secret key is required to extract the payload from the model's response, and without the key it is provably impossible to distinguish between the responses of the original LLM and the LLM that hides a payload. In particular, the quality of generated text is not affected by the payload. Our approach extends a recent result of Christ, Gunn and Zamir (2023) who introduced an undetectable watermarking scheme for LLMs.

Contrary to the use of genetic programming, the neural network approach to symbolic regression can scale well with high input dimension and leverage gradient methods for faster equation searching. Common ways of constraining expression complexity have relied on multistage pruning methods with fine-tuning, but these often lead to significant performance loss. In this work, we propose SymbolNet, a neural network approach to symbolic regression in a novel framework that enables dynamic pruning of model weights, input features, and mathematical operators in a single training, where both training loss and expression complexity are optimized simultaneously. We introduce a sparsity regularization term per pruning type, which can adaptively adjust its own strength and lead to convergence to a target sparsity level. In contrast to most existing symbolic regression methods that cannot efficiently handle datasets with more than $O$(10) inputs, we demonstrate the effectiveness of our model on the LHC jet tagging task (16 inputs), MNIST (784 inputs), and SVHN (3072 inputs).

In the field of scientific computing, many problem-solving approaches tend to focus only on the process and final outcome, even in AI for science, there is a lack of deep multimodal information mining behind the data, missing a multimodal framework akin to that in the image-text domain. In this paper, we take Symbolic Regression(SR) as our focal point and, drawing inspiration from the BLIP model in the image-text domain, propose a scientific computing multimodal framework based on Function Images (Funcimg) and Operation Tree Sequence (OTS), named Bootstrapping OTS-Funcimg Pre-training Model (Botfip). In SR experiments, we validate the advantages of Botfip in low-complexity SR problems, showcasing its potential. As a MED framework, Botfip holds promise for future applications in a broader range of scientific computing problems.

This study presents a novel approach that synergizes community detection algorithms with various Graph Neural Network (GNN) models to bolster link prediction in scientific literature networks. By integrating the Louvain community detection algorithm into our GNN frameworks, we consistently enhance performance across all models tested. For example, integrating Louvain with the GAT model resulted in an AUC score increase from 0.777 to 0.823, exemplifying the typical improvements observed. Similar gains are noted when Louvain is paired with other GNN architectures, confirming the robustness and effectiveness of incorporating community-level insights. This consistent uplift in performance reflected in our extensive experimentation on bipartite graphs of scientific collaborations and citations highlights the synergistic potential of combining community detection with GNNs to overcome common link prediction challenges such as scalability and resolution limits. Our findings advocate for the integration of community structures as a significant step forward in the predictive accuracy of network science models, offering a comprehensive understanding of scientific collaboration patterns through the lens of advanced machine learning techniques.

Computational modeling of artwork meaning is complex and difficult. This is because art interpretation is multidimensional and highly subjective. This paper experimentally investigated the degree to which a state-of-the-art Deep Convolutional Neural Network (DCNN), a popular Machine Learning approach, can correctly distinguish modern conceptual art work into the galleries devised by art curators. Two hypotheses were proposed to state that the DCNN model uses Exhibited Properties for classification, like shape and color, but not Non-Exhibited Properties, such as historical context and artist intention. The two hypotheses were experimentally validated using a methodology designed for this purpose. VGG-11 DCNN pre-trained on ImageNet dataset and discriminatively fine-tuned was trained on handcrafted datasets designed from real-world conceptual photography galleries. Experimental results supported the two hypotheses showing that the DCNN model ignores Non-Exhibited Properties and uses only Exhibited Properties for artwork classification. This work points to current DCNN limitations, which should be addressed by future DNN models.

Learning from Label Proportions (LLP) is a learning problem where only aggregate level labels are available for groups of instances, called bags, during training, and the aim is to get the best performance at the instance-level on the test data. This setting arises in domains like advertising and medicine due to privacy considerations. We propose a novel algorithmic framework for this problem that iteratively performs two main steps. For the first step (Pseudo Labeling) in every iteration, we define a Gibbs distribution over binary instance labels that incorporates a) covariate information through the constraint that instances with similar covariates should have similar labels and b) the bag level aggregated label. We then use Belief Propagation (BP) to marginalize the Gibbs distribution to obtain pseudo labels. In the second step (Embedding Refinement), we use the pseudo labels to provide supervision for a learner that yields a better embedding. In the final iteration, a classifier is trained using the pseudo labels. Our algorithm displays strong gains against several SOTA baselines (up to 15%) for the LLP Binary Classification problem on various dataset types - tabular and Image. We achieve these improvements with minimal computational overhead above standard supervised learning due to Belief Propagation, for large bag sizes, even for a million samples. Learning from Label Proportions (henceforth LLP) has seen renewed interest in recent times due to the rising concerns of privacy and leakage of sensitive information (Ardehaly & Culotta, 2017; Busa-Fekete et al., 2023; Zhang et al., 2022; Kobayashi et al., 2022; Yu et al., 2014). In the LLP binary classification setting, all the training instances are aggregated into bags and only the aggregated label count for a bag is available, i.e. proportion of 1's in a bag. Features of all instances are available. This can be seen as a form of weak supervision compared to providing instance-level labels.

Hyper-parameter optimization is the black art of tuning a learner's control parameters. In software analytics, a repeated result is that such tuning can result in dramatic performance improvements. Despite this, hyper-parameter optimization is often applied rarely or poorly in software analytics--perhaps due to the CPU cost of exploring all those parameter options can be prohibitive. We theorize that learners generalize better when the loss landscape is ``smooth''. This theory is useful since the influence on ``smoothness'' of different hyper-parameter choices can be tested very quickly (e.g. for a deep learner, after just one epoch). To test this theory, this paper implements and tests SMOOTHIE, a novel hyper-parameter optimizer that guides its optimizations via considerations of ``smothness''. The experiments of this paper test SMOOTHIE on numerous SE tasks including (a) GitHub issue lifetime prediction; (b) detecting false alarms in static code warnings; (c) defect prediction, and (d) a set of standard ML datasets. In all these experiments, SMOOTHIE out-performed state-of-the-art optimizers. Better yet, SMOOTHIE ran 300% faster than the prior state-of-the art. We hence conclude that this theory (that hyper-parameter optimization is best viewed as a ``smoothing'' function for the decision landscape), is both theoretically interesting and practically very useful. To support open science and other researchers working in this area, all our scripts and datasets are available on-line at https://github.com/yrahul3910/smoothness-hpo/.

In the realm of machine learning and statistical modeling, practitioners often work under the assumption of accessible, static, labeled data for evaluation and training. However, this assumption often deviates from reality where data may be private, encrypted, difficult- to-measure, or unlabeled. In this paper, we bridge this gap by adapting the Hui-Walter paradigm, a method traditionally applied in epidemiology and medicine, to the field of machine learning. This approach enables us to estimate key performance metrics such as false positive rate, false negative rate, and priors in scenarios where no ground truth is available. We further extend this paradigm for handling online data, opening up new possibilities for dynamic data environments. Our methodology involves partitioning data into latent classes to simulate multiple data populations (if natural populations are unavailable) and independently training models to replicate multiple tests. By cross-tabulating binary outcomes across ensemble categorizers and multiple populations, we are able to estimate unknown parameters through Gibbs sampling, eliminating the need for ground-truth or labeled data. This paper showcases the potential of our methodology to transform machine learning practices by allowing for accurate model assessment under dynamic and uncertain data conditions.

Antibody-drug conjugate (ADC) has revolutionized the field of cancer treatment in the era of precision medicine due to their ability to precisely target cancer cells and release highly effective drug. Nevertheless, the realization of rational design of ADC is very difficult because the relationship between their structures and activities is difficult to understand. In the present study, we introduce a unified deep learning framework called ADCNet to help design potential ADCs. The ADCNet highly integrates the protein representation learning language model ESM-2 and small-molecule representation learning language model FG-BERT models to achieve activity prediction through learning meaningful features from antigen and antibody protein sequences of ADC, SMILES strings of linker and payload, and drug-antibody ratio (DAR) value. Based on a carefully designed and manually tailored ADC data set, extensive evaluation results reveal that ADCNet performs best on the test set compared to baseline machine learning models across all evaluation metrics. For example, it achieves an average prediction accuracy of 87.12%, a balanced accuracy of 0.8689, and an area under receiver operating characteristic curve of 0.9293 on the test set. In addition, cross-validation, ablation experiments, and external independent testing results further prove the stability, advancement, and robustness of the ADCNet architecture. For the convenience of the community, we develop the first online platform (https://ADCNet.idruglab.cn) for the prediction of ADCs activity based on the optimal ADCNet model, and the source code is publicly available at https://github.com/idrugLab/ADCNet.

Graphs with heterophily have been regarded as challenging scenarios for Graph Neural Networks (GNNs), where nodes are connected with dissimilar neighbors through various patterns. In this paper, we present theoretical understandings of the impacts of different heterophily patterns for GNNs by incorporating the graph convolution (GC) operations into fully connected networks via the proposed Heterophilous Stochastic Block Models (HSBM), a general random graph model that can accommodate diverse heterophily patterns. Firstly, we show that by applying a GC operation, the separability gains are determined by two factors, i.e., the Euclidean distance of the neighborhood distributions and $\sqrt{\mathbb{E}\left[\operatorname{deg}\right]}$, where $\mathbb{E}\left[\operatorname{deg}\right]$ is the averaged node degree. It reveals that the impact of heterophily on classification needs to be evaluated alongside the averaged node degree. Secondly, we show that the topological noise has a detrimental impact on separability, which is equivalent to degrading $\mathbb{E}\left[\operatorname{deg}\right]$. Finally, when applying multiple GC operations, we show that the separability gains are determined by the normalized distance of the $l$-powered neighborhood distributions. It indicates that the nodes still possess separability as $l$ goes to infinity in a wide range of regimes. Extensive experiments on both synthetic and real-world data verify the effectiveness of our theory.