Related papers: Generic and adaptive probabilistic safety assessme…

Motivation: Machine learning based prediction of compound-protein interactions (CPIs) is important for drug design, screening and repurposing studies and can improve the efficiency and cost-effectiveness of wet lab assays. Despite the…

Although review papers on causal inference methods are now available, there is a lack of introductory overviews on what they can render and on the guiding criteria for choosing one particular method. This tutorial gives an overview in…

Increasingly multi-purpose AI models, such as cutting-edge large language models or other 'general-purpose AI' (GPAI) models, 'foundation models,' generative AI models, and 'frontier models' (typically all referred to hereafter with the…

Representational similarity metrics are fundamental tools in neuroscience and AI, yet we lack systematic comparisons of their discriminative power across model families. We introduce a quantitative framework to evaluate representational…

Intelligent agents must be able to articulate its own uncertainty. In this work, we show that pre-trained sequence models are naturally capable of probabilistic reasoning over exchangeable data points -- forming informed beliefs and…

Neural Temporal Point Processes (TPPs) have emerged as the primary framework for predicting sequences of events that occur at irregular time intervals, but their sequential nature can hamper performance for long-horizon forecasts. To…

This work proposes a time series prediction method based on the kernel view of linear reservoirs. In particular, the time series motifs of the reservoir kernel are used as representational basis on which general readouts are constructed. We…

Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…

Using the linear Gaussian latent variable model as a starting point we relax some of the constraints it imposes by deriving a nonparametric latent feature Gaussian variable model. This model introduces additional discrete latent variables…

In Positional-Slotted Object-Applicative (PSOA) RuleML, a predicate application (atom) can have an Object IDentifier (OID) and descriptors that may be positional arguments (tuples) or attribute-value pairs (slots). PSOA RuleML explicitly…

Medical errors are leading causes of death in the US and as such, prevention of these errors is paramount to promoting health care. Patient Safety Event reports are narratives describing potential adverse events to the patients and are…

There has been increased interest in using prior information in statistical analyses. For example, in rare diseases, it can be difficult to establish treatment efficacy based solely on data from a prospective study due to low sample sizes.…

openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…

We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…

Reinforcement learning enhances the reasoning capabilities of large language models but often involves high computational costs due to rollout-intensive optimization. Online prompt selection presents a plausible solution by prioritizing…

Many scientific fields, from medicine to seismology, rely on analyzing sequences of events over time to understand complex systems. Traditionally, machine learning models must be built and trained from scratch for each new dataset, which is…

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale,…

We study the use of exchangeable multi-task Gaussian processes (GPs) for causal inference in panel data, applying the framework to two settings: one with a single treated unit subject to a once-and-for-all treatment and another with…

We consider event-driven clinical trials, where the analysis is performed once a pre-determined number of clinical events has been reached. For example, these events could be progression in oncology or a stroke in cardiovascular trials. At…

One of the fundamental challenges in drawing causal inferences from observational studies is that the assumption of no unmeasured confounding is not testable from observed data. Therefore, assessing sensitivity to this assumption's…