Over the last decades, many prognostic models based on artificial intelligence techniques have been used to provide detailed predictions in healthcare. Unfortunately, the real-world observational data used to train and validate these models are almost always affected by biases that can strongly impact the outcomes validity: two examples are values missing not-at-random and selection bias. Addressing them is a key element in achieving transportability and in studying the causal relationships that are critical in clinical decision making, going beyond simpler statistical approaches based on probabilistic association. In this context, we propose a novel approach that combines selection diagrams, missingness graphs, causal discovery and prior knowledge into a single graphical model to estimate the cardiovascular risk of adolescent and young females who survived breast cancer. We learn this model from data comprising two different cohorts of patients. The resulting causal network model is validated by expert clinicians in terms of risk assessment, accuracy and explainability, and provides a prognostic model that outperforms competing machine learning methods.

Microkinetics allows detailed modelling of chemical transformations occurring in many industrially relevant reactions. Traditional way of solving the microkinetics model for Fischer-Tropsch synthesis (FTS) becomes inefficient when it comes to more advanced real-time applications. In this work, we address these challenges by using physics-informed neural networks(PINNs) for modelling FTS microkinetics. We propose a computationally efficient and accurate method, enabling the ultra-fast solution of the existing microkinetics models in realistic process conditions. The proposed PINN model computes the fraction of vacant catalytic sites, a key quantity in FTS microkinetics, with median relative error (MRE) of 0.03%, and the FTS product formation rates with MRE of 0.1%. Compared to conventional equation solvers, the model achieves up to 1E+06 times speed-up when running on GPUs, thus being fast enough for multi-scale and multi-physics reactor modelling and enabling its applications in real-time process control and optimization.

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Motivated by humans' ability to adapt skills in the learning of new ones, this paper presents AdaptNet, an approach for modifying the latent space of existing policies to allow new behaviors to be quickly learned from like tasks in comparison to learning from scratch. Building on top of a given reinforcement learning controller, AdaptNet uses a two-tier hierarchy that augments the original state embedding to support modest changes in a behavior and further modifies the policy network layers to make more substantive changes. The technique is shown to be effective for adapting existing physics-based controllers to a wide range of new styles for locomotion, new task targets, changes in character morphology and extensive changes in environment. Furthermore, it exhibits significant increase in learning efficiency, as indicated by greatly reduced training times when compared to training from scratch or using other approaches that modify existing policies. Code is available at https://motion-lab.github.io/AdaptNet.

Artificial intelligence experienced a technological breakthrough in science, industry, and everyday life in the recent few decades. The advancements can be credited to the ever-increasing availability and miniaturization of computational resources that resulted in exponential data growth. However, because of the insufficient amount of data in some cases, employing machine learning in solving complex tasks is not straightforward or even possible. As a result, machine learning with small data experiences rising importance in data science and application in several fields. The authors focus on interpreting the general term of "small data" and their engineering and industrial application role. They give a brief overview of the most important industrial applications of machine learning and small data. Small data is defined in terms of various characteristics compared to big data, and a machine learning formalism was introduced. Five critical challenges of machine learning with small data in industrial applications are presented: unlabeled data, imbalanced data, missing data, insufficient data, and rare events. Based on those definitions, an overview of the considerations in domain representation and data acquisition is given along with a taxonomy of machine learning approaches in the context of small data.

Minimum Bayes Risk (MBR) decoding has been shown to be a powerful alternative to beam search decoding in a variety of text generation tasks. MBR decoding selects a hypothesis from a pool of hypotheses that has the least expected risk under a probability model according to a given utility function. Since it is impractical to compute the expected risk exactly over all possible hypotheses, two approximations are commonly used in MBR. First, it integrates over a sampled set of hypotheses rather than over all possible hypotheses. Second, it estimates the probability of each hypothesis using a Monte Carlo estimator. While the first approximation is necessary to make it computationally feasible, the second is not essential since we typically have access to the model probability at inference time. We propose Model-Based MBR (MBMBR), a variant of MBR that uses the model probability itself as the estimate of the probability distribution instead of the Monte Carlo estimate. We show analytically and empirically that the model-based estimate is more promising than the Monte Carlo estimate in text generation tasks. Our experiments show that MBMBR outperforms MBR in several text generation tasks, both with encoder-decoder models and with large language models.

Aspect-based sentiment analysis (ABSA) is dedicated to forecasting the sentiment polarity of aspect terms within sentences. Employing graph neural networks to capture structural patterns from syntactic dependency parsing has been confirmed as an effective approach for boosting ABSA. In most works, the topology of dependency trees or dependency-based attention coefficients is often loosely regarded as edges between aspects and opinions, which can result in insufficient and ambiguous syntactic utilization. To address these problems, we propose a new reinforced dependency graph convolutional network (RDGCN) that improves the importance calculation of dependencies in both distance and type views. Initially, we propose an importance calculation criterion for the minimum distances over dependency trees. Under the criterion, we design a distance-importance function that leverages reinforcement learning for weight distribution search and dissimilarity control. Since dependency types often do not have explicit syntax like tree distances, we use global attention and mask mechanisms to design type-importance functions. Finally, we merge these weights and implement feature aggregation and classification. Comprehensive experiments on three popular datasets demonstrate the effectiveness of the criterion and importance functions. RDGCN outperforms state-of-the-art GNN-based baselines in all validations.

Semantic communication (SC) aims to communicate reliably with minimal data transfer while simultaneously providing seamless connectivity to heterogeneous services and users. In this paper, a novel emergent SC (ESC) system framework is proposed and is composed of a signaling game for emergent language design and a neuro-symbolic (NeSy) artificial intelligence (AI) approach for causal reasoning. In order to design the language, the signaling game is solved using an alternating maximization between the communicating node's utilities. The emergent language helps create a context-aware transmit vocabulary (minimal semantic representation) and aids the reasoning process (enabling generalization to unseen scenarios) by splitting complex messages into simpler reasoning tasks for the receiver. The causal description at the transmitter is then modeled (a neural component) as a posterior distribution of the relevant attributes present in the data. Using the reconstructed causal state, the receiver evaluates a set of logical formulas (symbolic part) to execute its task. The nodes NeSy reasoning components are implemented by the recently proposed AI tool called Generative Flow Networks, and they are optimized for higher semantic reliability. The ESC system is designed to enhance the novel metrics of semantic information, reliability, distortion and similarity that are designed using rigorous algebraic properties from category theory thereby generalizing the metrics beyond Shannon's notion of uncertainty. Simulation results validate the ability of ESC to communicate efficiently (with reduced bits) and achieve better semantic reliability than conventional wireless and state-of-the-art systems that do not exploit causal reasoning capabilities.

As control engineering methods are applied to increasingly complex systems, data-driven approaches for system identification appear as a promising alternative to physics-based modeling. While the Bayesian approaches prevalent for safety-critical applications usually rely on the availability of state measurements, the states of a complex system are often not directly measurable. It may then be necessary to jointly estimate the dynamics and the latent state, making the quantification of uncertainties and the design of controllers with formal performance guarantees considerably more challenging. This paper proposes a novel method for the computation of an optimal input trajectory for unknown nonlinear systems with latent states based on a combination of particle Markov chain Monte Carlo methods and scenario theory. Probabilistic performance guarantees are derived for the resulting input trajectory, and an approach to validate the performance of arbitrary control laws is presented. The effectiveness of the proposed method is demonstrated in a numerical simulation.

Fourier neural operators (FNOs) can learn highly nonlinear mappings between function spaces, and have recently become a popular tool for learning responses of complex physical systems. However, to achieve good accuracy and efficiency, FNOs rely on the Fast Fourier transform (FFT), which is restricted to modeling problems on rectangular domains. To lift such a restriction and permit FFT on irregular geometries as well as topology changes, we introduce domain agnostic Fourier neural operator (DAFNO), a novel neural operator architecture for learning surrogates with irregular geometries and evolving domains. The key idea is to incorporate a smoothed characteristic function in the integral layer architecture of FNOs, and leverage FFT to achieve rapid computations, in such a way that the geometric information is explicitly encoded in the architecture. In our empirical evaluation, DAFNO has achieved state-of-the-art accuracy as compared to baseline neural operator models on two benchmark datasets of material modeling and airfoil simulation. To further demonstrate the capability and generalizability of DAFNO in handling complex domains with topology changes, we consider a brittle material fracture evolution problem. With only one training crack simulation sample, DAFNO has achieved generalizability to unseen loading scenarios and substantially different crack patterns from the trained scenario.