We demonstrate generating HDR images using the concerted action of multiple black-box, pre-trained LDR image diffusion models. Relying on a pre-trained LDR generative diffusion models is vital as, first, there is no sufficiently large HDR image dataset available to re-train them, and, second, even if it was, re-training such models is impossible for most compute budgets. Instead, we seek inspiration from the HDR image capture literature that traditionally fuses sets of LDR images, called "exposure brackets'', to produce a single HDR image. We operate multiple denoising processes to generate multiple LDR brackets that together form a valid HDR result. The key to making this work is to introduce a consistency term into the diffusion process to couple the brackets such that they agree across the exposure range they share while accounting for possible differences due to the quantization error. We demonstrate state-of-the-art unconditional and conditional or restoration-type (LDR2HDR) generative modeling results, yet in HDR.
The development of Artificial Intelligence for healthcare is of great importance. Models can sometimes achieve even superior performance to human experts, however, they can reason based on spurious features. This is not acceptable to the experts as it is expected that the models catch the valid patterns in the data following domain expertise. In the work, we analyse whether Deep Learning (DL) models for vision follow the histopathologists' practice so that when diagnosing a part of a lesion, they take into account also the surrounding tissues which serve as context. It turns out that the performance of DL models significantly decreases when the amount of contextual information is limited, therefore contextual information is valuable at prediction time. Moreover, we show that the models sometimes behave in an unstable way as for some images, they change the predictions many times depending on the size of the context. It may suggest that partial contextual information can be misleading.
Cross-domain alignment refers to the task of mapping a concept from one domain to another. For example, ``If a \textit{doctor} were a \textit{color}, what color would it be?''. This seemingly peculiar task is designed to investigate how people represent concrete and abstract concepts through their mappings between categories and their reasoning processes over those mappings. In this paper, we adapt this task from cognitive science to evaluate the conceptualization and reasoning abilities of large language models (LLMs) through a behavioral study. We examine several LLMs by prompting them with a cross-domain mapping task and analyzing their responses at both the population and individual levels. Additionally, we assess the models' ability to reason about their predictions by analyzing and categorizing their explanations for these mappings. The results reveal several similarities between humans' and models' mappings and explanations, suggesting that models represent concepts similarly to humans. This similarity is evident not only in the model representation but also in their behavior. Furthermore, the models mostly provide valid explanations and deploy reasoning paths that are similar to those of humans.
We study conformal prediction in the one-shot federated learning setting. The main goal is to compute marginally and training-conditionally valid prediction sets, at the server-level, in only one round of communication between the agents and the server. Using the quantile-of-quantiles family of estimators and split conformal prediction, we introduce a collection of computationally-efficient and distribution-free algorithms that satisfy the aforementioned requirements. Our approaches come from theoretical results related to order statistics and the analysis of the Beta-Beta distribution. We also prove upper bounds on the coverage of all proposed algorithms when the nonconformity scores are almost surely distinct. For algorithms with training-conditional guarantees, these bounds are of the same order of magnitude as those of the centralized case. Remarkably, this implies that the one-shot federated learning setting entails no significant loss compared to the centralized case. Our experiments confirm that our algorithms return prediction sets with coverage and length similar to those obtained in a centralized setting.
Large language models LLMs have transformed AI and achieved breakthrough performance on a wide range of tasks In science the most interesting application of LLMs is for hypothesis formation A feature of LLMs which results from their probabilistic structure is that the output text is not necessarily a valid inference from the training text These are termed hallucinations and are harmful in many applications In science some hallucinations may be useful novel hypotheses whose validity may be tested by laboratory experiments Here we experimentally test the application of LLMs as a source of scientific hypotheses using the domain of breast cancer treatment We applied the LLM GPT4 to hypothesize novel synergistic pairs of FDA-approved noncancer drugs that target the MCF7 breast cancer cell line relative to the nontumorigenic breast cell line MCF10A In the first round of laboratory experiments GPT4 succeeded in discovering three drug combinations out of twelve tested with synergy scores above the positive controls GPT4 then generated new combinations based on its initial results this generated three more combinations with positive synergy scores out of four tested We conclude that LLMs are a valuable source of scientific hypotheses.
Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid substructures like rings, leading to questionable interpretability. This limitation stems from XGNN's atom-by-atom approach and GNNInterpreter's reliance on average graph embeddings, which overlook the essential structural elements crucial for molecules. To address these gaps, we introduce an innovative \textbf{M}otif-b\textbf{A}sed \textbf{G}NN \textbf{E}xplainer (MAGE) that uses motifs as fundamental units for generating explanations. Our approach begins with extracting potential motifs through a motif decomposition technique. Then, we utilize an attention-based learning method to identify class-specific motifs. Finally, we employ a motif-based graph generator for each class to create molecular graph explanations based on these class-specific motifs. This novel method not only incorporates critical substructures into the explanations but also guarantees their validity, yielding results that are human-understandable. Our proposed method's effectiveness is demonstrated through quantitative and qualitative assessments conducted on six real-world molecular datasets.
The rapid progress of AI-powered programming assistants, such as GitHub Copilot, has facilitated the development of software applications. These assistants rely on large language models (LLMs), which are foundation models (FMs) that support a wide range of tasks related to understanding and generating language. LLMs have demonstrated their ability to express UML model specifications using formal languages like the Object Constraint Language (OCL). However, the context size of the prompt is limited by the number of tokens an LLM can process. This limitation becomes significant as the size of UML class models increases. In this study, we introduce PathOCL, a novel path-based prompt augmentation technique designed to facilitate OCL generation. PathOCL addresses the limitations of LLMs, specifically their token processing limit and the challenges posed by large UML class models. PathOCL is based on the concept of chunking, which selectively augments the prompts with a subset of UML classes relevant to the English specification. Our findings demonstrate that PathOCL, compared to augmenting the complete UML class model (UML-Augmentation), generates a higher number of valid and correct OCL constraints using the GPT-4 model. Moreover, the average prompt size crafted using PathOCL significantly decreases when scaling the size of the UML class models.
Text classifiers are vulnerable to adversarial examples -- correctly-classified examples that are deliberately transformed to be misclassified while satisfying acceptability constraints. The conventional approach to finding adversarial examples is to define and solve a combinatorial optimisation problem over a space of allowable transformations. While effective, this approach is slow and limited by the choice of transformations. An alternate approach is to directly generate adversarial examples by fine-tuning a pre-trained language model, as is commonly done for other text-to-text tasks. This approach promises to be much quicker and more expressive, but is relatively unexplored. For this reason, in this work we train an encoder-decoder paraphrase model to generate a diverse range of adversarial examples. For training, we adopt a reinforcement learning algorithm and propose a constraint-enforcing reward that promotes the generation of valid adversarial examples. Experimental results over two text classification datasets show that our model has achieved a higher success rate than the original paraphrase model, and overall has proved more effective than other competitive attacks. Finally, we show how key design choices impact the generated examples and discuss the strengths and weaknesses of the proposed approach.
Penalized empirical risk minimization with a surrogate loss function is often used to derive a high-dimensional linear decision rule in classification problems. Although much of the literature focuses on the generalization error, there is a lack of valid inference procedures to identify the driving factors of the estimated decision rule, especially when the surrogate loss is non-differentiable. In this work, we propose a kernel-smoothed decorrelated score to construct hypothesis testing and interval estimations for the linear decision rule estimated using a piece-wise linear surrogate loss, which has a discontinuous gradient and non-regular Hessian. Specifically, we adopt kernel approximations to smooth the discontinuous gradient near discontinuity points and approximate the non-regular Hessian of the surrogate loss. In applications where additional nuisance parameters are involved, we propose a novel cross-fitted version to accommodate flexible nuisance estimates and kernel approximations. We establish the limiting distribution of the kernel-smoothed decorrelated score and its cross-fitted version in a high-dimensional setup. Simulation and real data analysis are conducted to demonstrate the validity and superiority of the proposed method.
Large language models (LLMs) have taken centre stage in debates on Artificial Intelligence. Yet there remains a gap in how to assess LLMs' conformity to important human values. In this paper, we investigate whether state-of-the-art LLMs, GPT-4 and Claude 2.1 (Gemini Pro and LLAMA 2 did not generate valid results) are moral hypocrites. We employ two research instruments based on the Moral Foundations Theory: (i) the Moral Foundations Questionnaire (MFQ), which investigates which values are considered morally relevant in abstract moral judgements; and (ii) the Moral Foundations Vignettes (MFVs), which evaluate moral cognition in concrete scenarios related to each moral foundation. We characterise conflicts in values between these different abstractions of moral evaluation as hypocrisy. We found that both models displayed reasonable consistency within each instrument compared to humans, but they displayed contradictory and hypocritical behaviour when we compared the abstract values present in the MFQ to the evaluation of concrete moral violations of the MFV.
In autonomous driving, accurately interpreting the movements of other road users and leveraging this knowledge to forecast future trajectories is crucial. This is typically achieved through the integration of map data and tracked trajectories of various agents. Numerous methodologies combine this information into a singular embedding for each agent, which is then utilized to predict future behavior. However, these approaches have a notable drawback in that they may lose exact location information during the encoding process. The encoding still includes general map information. However, the generation of valid and consistent trajectories is not guaranteed. This can cause the predicted trajectories to stray from the actual lanes. This paper introduces a new refinement module designed to project the predicted trajectories back onto the actual map, rectifying these discrepancies and leading towards more consistent predictions. This versatile module can be readily incorporated into a wide range of architectures. Additionally, we propose a novel scene encoder that handles all relations between agents and their environment in a single unified heterogeneous graph attention network. By analyzing the attention values on the different edges in this graph, we can gain unique insights into the neural network's inner workings leading towards a more explainable prediction.
Most language models currently available are prone to self-contradiction during dialogues. To mitigate this issue, this study explores a novel contradictory dialogue processing task that aims to detect and modify contradictory statements in a conversation. This task is inspired by research on context faithfulness and dialogue comprehension, which have demonstrated that the detection and understanding of contradictions often necessitate detailed explanations. We develop a dataset comprising contradictory dialogues, in which one side of the conversation contradicts itself. Each dialogue is accompanied by an explanatory label that highlights the location and details of the contradiction. With this dataset, we present a Red Teaming framework for contradictory dialogue processing. The framework detects and attempts to explain the dialogue, then modifies the existing contradictory content using the explanation. Our experiments demonstrate that the framework improves the ability to detect contradictory dialogues and provides valid explanations. Additionally, it showcases distinct capabilities for modifying such dialogues. Our study highlights the importance of the logical inconsistency problem in conversational AI.
Due to the vast design space of molecules, generating molecules conditioned on a specific sub-structure relevant to a particular function or therapeutic target is a crucial task in computer-aided drug design. Existing works mainly focus on specific tasks, such as linker design or scaffold hopping, each task requires training a model from scratch, and many well-pretrained De Novo molecule generation model parameters are not effectively utilized. To this end, we propose a two-stage training approach, consisting of condition learning and condition optimization. In the condition learning stage, we adopt the idea of ControlNet and design some meaningful adjustments to make the unconditional generative model learn sub-structure conditioned generation. In the condition optimization stage, by using human preference learning, we further enhance the stability and robustness of sub-structure control. In our experiments, only trained on randomly partitioned sub-structure data, the proposed method outperforms previous techniques by generating more valid and diverse molecules. Our method is easy to implement and can be quickly applied to various pre-trained molecule generation models.
Recent years have experienced increasing utilization of complex machine learning models across multiple sources of data to inform more generalizable decision-making. However, distribution shifts across data sources and privacy concerns related to sharing individual-level data, coupled with a lack of uncertainty quantification from machine learning predictions, make it challenging to achieve valid inferences in multi-source environments. In this paper, we consider the problem of obtaining distribution-free prediction intervals for a target population, leveraging multiple potentially biased data sources. We derive the efficient influence functions for the quantiles of unobserved outcomes in the target and source populations, and show that one can incorporate machine learning prediction algorithms in the estimation of nuisance functions while still achieving parametric rates of convergence to nominal coverage probabilities. Moreover, when conditional outcome invariance is violated, we propose a data-adaptive strategy to upweight informative data sources for efficiency gain and downweight non-informative data sources for bias reduction. We highlight the robustness and efficiency of our proposals for a variety of conformal scores and data-generating mechanisms via extensive synthetic experiments. Hospital length of stay prediction intervals for pediatric patients undergoing a high-risk cardiac surgical procedure between 2016-2022 in the U.S. illustrate the utility of our methodology.
We build a valid p-value based on a concentration inequality for bounded random variables introduced by Pelekis, Ramon and Wang. The motivation behind this work is the calibration of predictive algorithms in a distribution-free setting. The super-uniform p-value is tighter than Hoeffding and Bentkus alternatives in certain regions. Even though we are motivated by a calibration setting in a machine learning context, the ideas presented in this work are also relevant in classical statistical inference. Furthermore, we compare the power of a collection of valid p- values for bounded losses, which are presented in previous literature.
Randomized smoothing has shown promising certified robustness against adversaries in classification tasks. Despite such success with only zeroth-order access to base models, randomized smoothing has not been extended to a general form of regression. By defining robustness in regression tasks flexibly through probabilities, we demonstrate how to establish upper bounds on input data point perturbation (using the $\ell_2$ norm) for a user-specified probability of observing valid outputs. Furthermore, we showcase the asymptotic property of a basic averaging function in scenarios where the regression model operates without any constraint. We then derive a certified upper bound of the input perturbations when dealing with a family of regression models where the outputs are bounded. Our simulations verify the validity of the theoretical results and reveal the advantages and limitations of simple smoothing functions, i.e., averaging, in regression tasks. The code is publicly available at \url{https://github.com/arekavandi/Certified_Robust_Regression}.
This paper presents a coherent design of wind turbine controllers with explicit consideration of transitions between operating regions by fuzzy membership functions. In improving the design process of wind turbines, the transitions between partial-load operation by torque control and full-load operation by pitch control need to be systematically considered. From the first view, fuzzy methods for blending separately designed control laws are an obvious choice. However, valid design rules must be developed to ensure stability and performance during the transition. A model-based control design procedure in the Takagi-Sugeno fuzzy framework using the sector nonlinearity method is proposed to achieve the above control design objectives. In addition to a detailed mathematical analysis of the design, the method's applicability is verified by simulation studies using a high-fidelity reference wind turbine model.
Providing various machine learning (ML) applications in the real world, concerns about discrimination hidden in ML models are growing, particularly in high-stakes domains. Existing techniques for assessing the discrimination level of ML models include commonly used group and individual fairness measures. However, these two types of fairness measures are usually hard to be compatible with each other, and even two different group fairness measures might be incompatible as well. To address this issue, we investigate to evaluate the discrimination level of classifiers from a manifold perspective and propose a "harmonic fairness measure via manifolds (HFM)" based on distances between sets. Yet the direct calculation of distances might be too expensive to afford, reducing its practical applicability. Therefore, we devise an approximation algorithm named "Approximation of distance between sets (ApproxDist)" to facilitate accurate estimation of distances, and we further demonstrate its algorithmic effectiveness under certain reasonable assumptions. Empirical results indicate that the proposed fairness measure HFM is valid and that the proposed ApproxDist is effective and efficient.
Deep neural networks (DNN) has received increasing attention in machine learning applications in the last several years. Recently, a non-asymptotic error bound has been developed to measure the performance of the fully connected DNN estimator with ReLU activation functions for estimating regression models. The paper at hand gives a small improvement on the current error bound based on the latest results on the approximation ability of DNN. More importantly, however, a non-random subsampling technique--scalable subsampling--is applied to construct a `subagged' DNN estimator. Under regularity conditions, it is shown that the subagged DNN estimator is computationally efficient without sacrificing accuracy for either estimation or prediction tasks. Beyond point estimation/prediction, we propose different approaches to build confidence and prediction intervals based on the subagged DNN estimator. In addition to being asymptotically valid, the proposed confidence/prediction intervals appear to work well in finite samples. All in all, the scalable subsampling DNN estimator offers the complete package in terms of statistical inference, i.e., (a) computational efficiency; (b) point estimation/prediction accuracy; and (c) allowing for the construction of practically useful confidence and prediction intervals.
We introduce the paradigm of validated decentralized learning for undirected networks with heterogeneous data and possible adversarial infiltration. We require (a) convergence to a global empirical loss minimizer when adversaries are absent, and (b) either detection of adversarial presence of convergence to an admissible consensus irrespective of the adversarial configuration. To this end, we propose the VALID protocol which, to the best of our knowledge, is the first to achieve a validated learning guarantee. Moreover, VALID offers an O(1/T) convergence rate (under pertinent regularity assumptions), and computational and communication complexities comparable to non-adversarial distributed stochastic gradient descent. Remarkably, VALID retains optimal performance metrics in adversary-free environments, sidestepping the robustness penalties observed in prior byzantine-robust methods. A distinctive aspect of our study is a heterogeneity metric based on the norms of individual agents' gradients computed at the global empirical loss minimizer. This not only provides a natural statistic for detecting significant byzantine disruptions but also allows us to prove the optimality of VALID in wide generality. Lastly, our numerical results reveal that, in the absence of adversaries, VALID converges faster than state-of-the-art byzantine robust algorithms, while when adversaries are present, VALID terminates with each honest either converging to an admissible consensus of declaring adversarial presence in the network.