Deep learning has shown tremendous progress in a wide range of digital pathology and medical image classification tasks. Its integration into safe clinical decision-making support requires robust and reliable models. However, real-world data comes with diversities that often lie outside the intended source distribution. Moreover, when test samples are dramatically different, clinical decision-making is greatly affected. Quantifying predictive uncertainty in models is crucial for well-calibrated predictions and determining when (or not) to trust a model. Unfortunately, many works have overlooked the importance of predictive uncertainty estimation. This paper evaluates whether predictive uncertainty estimation adds robustness to deep learning-based diagnostic decision-making systems. We investigate the effect of various carcinoma distribution shift scenarios on predictive performance and calibration. We first systematically investigate three popular methods for improving predictive uncertainty: Monte Carlo dropout, deep ensemble, and few-shot learning on lung adenocarcinoma classification as a primary disease in whole slide images. Secondly, we compare the effectiveness of the methods in terms of performance and calibration under clinically relevant distribution shifts such as in-distribution shifts comprising primary disease sub-types and other characterization analysis data; out-of-distribution shifts comprising well-differentiated cases, different organ origin, and imaging modality shifts. While studies on uncertainty estimation exist, to our best knowledge, no rigorous large-scale benchmark compares predictive uncertainty estimation including these dataset shifts for lung carcinoma classification.

Generating peptides with desired properties is crucial for drug discovery and biotechnology. Traditional sequence-based and structure-based methods often require extensive datasets, which limits their effectiveness. In this study, we proposed a novel method that utilized autoencoder shaped models to explore the protein embedding space, and generate novel peptide analogs by leveraging protein language models. The proposed method requires only a single sequence of interest, avoiding the need for large datasets. Our results show significant improvements over baseline models in similarity indicators of peptide structures, descriptors and bioactivities. The proposed method validated through Molecular Dynamics simulations on TIGIT inhibitors, demonstrates that our method produces peptide analogs with similar yet distinct properties, highlighting its potential to enhance peptide screening processes.

Reinforcement learning (RL) techniques have been increasingly investigated for dynamic HVAC control in buildings. However, most studies focus on exploring solutions in online or off-policy scenarios without discussing in detail the implementation feasibility or effectiveness of dealing with purely offline datasets or trajectories. The lack of these works limits the real-world deployment of RL-based HVAC controllers, especially considering the abundance of historical data. To this end, this paper comprehensively evaluates the strengths and limitations of state-of-the-art offline RL algorithms by conducting analytical and numerical studies. The analysis is conducted from two perspectives: algorithms and dataset characteristics. As a prerequisite, the necessity of applying offline RL algorithms is first confirmed in two building environments. The ability of observation history modeling to reduce violations and enhance performance is subsequently studied. Next, the performance of RL-based controllers under datasets with different qualitative and quantitative conditions is investigated, including constraint satisfaction and power consumption. Finally, the sensitivity of certain hyperparameters is also evaluated. The results indicate that datasets of a certain suboptimality level and relatively small scale can be utilized to effectively train a well-performed RL-based HVAC controller. Specifically, such controllers can reduce at most 28.5% violation ratios of indoor temperatures and achieve at most 12.1% power savings compared to the baseline controller. In summary, this paper presents our well-structured investigations and new findings when applying offline reinforcement learning to building HVAC systems.

Data-driven discovery of partial differential equations (PDEs) has emerged as a promising approach for deriving governing physics when domain knowledge about observed data is limited. Despite recent progress, the identification of governing equations and their parametric dependencies using conventional information criteria remains challenging in noisy situations, as the criteria tend to select overly complex PDEs. In this paper, we introduce an extension of the uncertainty-penalized Bayesian information criterion (UBIC), which is adapted to solve parametric PDE discovery problems efficiently without requiring computationally expensive PDE simulations. This extended UBIC uses quantified PDE uncertainty over different temporal or spatial points to prevent overfitting in model selection. The UBIC is computed with data transformation based on power spectral densities to discover the governing parametric PDE that truly captures qualitative features in frequency space with a few significant terms and their parametric dependencies (i.e., the varying PDE coefficients), evaluated with confidence intervals. Numerical experiments on canonical PDEs demonstrate that our extended UBIC can identify the true number of terms and their varying coefficients accurately, even in the presence of noise. The code is available at \url{https://github.com/Pongpisit-Thanasutives/parametric-discovery}.

The gamma belief network (GBN), often regarded as a deep topic model, has demonstrated its potential for uncovering multi-layer interpretable latent representations in text data. Its notable capability to acquire interpretable latent factors is partially attributed to sparse and non-negative gamma-distributed latent variables. However, the existing GBN and its variations are constrained by the linear generative model, thereby limiting their expressiveness and applicability. To address this limitation, we introduce the generalized gamma belief network (Generalized GBN) in this paper, which extends the original linear generative model to a more expressive non-linear generative model. Since the parameters of the Generalized GBN no longer possess an analytic conditional posterior, we further propose an upward-downward Weibull inference network to approximate the posterior distribution of the latent variables. The parameters of both the generative model and the inference network are jointly trained within the variational inference framework. Finally, we conduct comprehensive experiments on both expressivity and disentangled representation learning tasks to evaluate the performance of the Generalized GBN against state-of-the-art Gaussian variational autoencoders serving as baselines.

The forthcoming generation of wireless technology, 6G, promises a revolutionary leap beyond traditional data-centric services. It aims to usher in an era of ubiquitous intelligent services, where everything is interconnected and intelligent. This vision requires the seamless integration of three fundamental modules: Sensing for information acquisition, communication for information sharing, and computation for information processing and decision-making. These modules are intricately linked, especially in complex tasks such as edge learning and inference. However, the performance of these modules is interdependent, creating a resource competition for time, energy, and bandwidth. Existing techniques like integrated communication and computation (ICC), integrated sensing and computation (ISC), and integrated sensing and communication (ISAC) have made partial strides in addressing this challenge, but they fall short of meeting the extreme performance requirements. To overcome these limitations, it is essential to develop new techniques that comprehensively integrate sensing, communication, and computation. This integrated approach, known as Integrated Sensing, Communication, and Computation (ISCC), offers a systematic perspective for enhancing task performance. This paper begins with a comprehensive survey of historic and related techniques such as ICC, ISC, and ISAC, highlighting their strengths and limitations. It then explores the state-of-the-art signal designs for ISCC, along with network resource management strategies specifically tailored for ISCC. Furthermore, this paper discusses the exciting research opportunities that lie ahead for implementing ISCC in future advanced networks. By embracing ISCC, we can unlock the full potential of intelligent connectivity, paving the way for groundbreaking applications and services.

Neural probabilistic logic systems follow the neuro-symbolic (NeSy) paradigm by combining the perceptive and learning capabilities of neural networks with the robustness of probabilistic logic. Learning corresponds to likelihood optimization of the neural networks. However, to obtain the likelihood exactly, expensive probabilistic logic inference is required. To scale learning to more complex systems, we therefore propose to instead optimize a sampling based objective. We prove that the objective has a bounded error with respect to the likelihood, which vanishes when increasing the sample count. Furthermore, the error vanishes faster by exploiting a new concept of sample diversity. We then develop the EXPLAIN, AGREE, LEARN (EXAL) method that uses this objective. EXPLAIN samples explanations for the data. AGREE reweighs each explanation in concordance with the neural component. LEARN uses the reweighed explanations as a signal for learning. In contrast to previous NeSy methods, EXAL can scale to larger problem sizes while retaining theoretical guarantees on the error. Experimentally, our theoretical claims are verified and EXAL outperforms recent NeSy methods when scaling up the MNIST addition and Warcraft pathfinding problems.

Model parsimony is an important \emph{cognitive bias} in data-driven modelling that aids interpretability and helps to prevent over-fitting. Sparse identification of nonlinear dynamics (SINDy) methods are able to learn sparse representations of complex dynamics directly from data, given a basis of library functions. In this work, a novel Bayesian treatment of dictionary learning system identification, as an alternative to SINDy, is envisaged. The proposed method -- Bayesian identification of nonlinear dynamics (BINDy) -- is distinct from previous approaches in that it targets the full joint posterior distribution over both the terms in the library and their parameterisation in the model. This formulation confers the advantage that an arbitrary prior may be placed over the model structure to produce models that are sparse in the model space rather than in parameter space. Because this posterior is defined over parameter vectors that can change in dimension, the inference cannot be performed by standard techniques. Instead, a Gibbs sampler based on reversible-jump Markov-chain Monte-Carlo is proposed. BINDy is shown to compare favourably to ensemble SINDy in three benchmark case-studies. In particular, it is seen that the proposed method is better able to assign high probability to correct model terms.

Large language models (LLMs) have emerged as powerful tools in various domains. Recent studies have shown that LLMs can surpass humans in certain tasks, such as predicting the outcomes of neuroscience studies. What role does this leave for humans in the overall decision process? One possibility is that humans, despite performing worse than LLMs, can still add value when teamed with them. A human and machine team can surpass each individual teammate when team members' confidence is well-calibrated and team members diverge in which tasks they find difficult (i.e., calibration and diversity are needed). We simplified and extended a Bayesian approach to combining judgments using a logistic regression framework that integrates confidence-weighted judgments for any number of team members. Using this straightforward method, we demonstrated in a neuroscience forecasting task that, even when humans were inferior to LLMs, their combination with one or more LLMs consistently improved team performance. Our hope is that this simple and effective strategy for integrating the judgments of humans and machines will lead to productive collaborations.

Navigating multiple tasks$\unicode{x2014}$for instance in succession as in continual or lifelong learning, or in distributions as in meta or multi-task learning$\unicode{x2014}$requires some notion of adaptation. Evolution over timescales of millennia has imbued humans and other animals with highly effective adaptive learning and decision-making strategies. Central to these functions are so-called neuromodulatory systems. In this work we introduce an abstract framework for integrating theories and evidence from neuroscience and the cognitive sciences into the design of adaptive artificial reinforcement learning algorithms. We give a concrete instance of this framework built on literature surrounding the neuromodulators Acetylcholine (ACh) and Noradrenaline (NA), and empirically validate the effectiveness of the resulting adaptive algorithm in a non-stationary multi-armed bandit problem. We conclude with a theory-based experiment proposal providing an avenue to link our framework back to efforts in experimental neuroscience.