The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, \texttt{espaloma-0.3}, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, \texttt{espaloma-0.3} reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest.

In the context of autonomous driving, pedestrian crossing prediction is a key component for improving road safety. Presently, the focus of these predictions extends beyond achieving trustworthy results; it is shifting towards the explainability and interpretability of these predictions. This research introduces a novel neuro-symbolic approach that combines deep learning and fuzzy logic for an explainable and interpretable pedestrian crossing prediction. We have developed an explainable predictor (ExPedCross), which utilizes a set of explainable features and employs a fuzzy inference system to predict whether the pedestrian will cross or not. Our approach was evaluated on both the PIE and JAAD datasets. The results offer experimental insights into achieving explainability and interpretability in the pedestrian crossing prediction task. Furthermore, the testing results yield a set of guidelines and recommendations regarding the process of dataset selection, feature selection, and explainability.

The potential of using a large language model (LLM) as a knowledge base (KB) has sparked significant interest. To manage the knowledge acquired by LLMs, we need to ensure that the editing of learned facts respects internal logical constraints, which are known as dependency of knowledge. Existing work on editing LLMs has partially addressed the issue of dependency, when the editing of a fact should apply to its lexical variations without disrupting irrelevant ones. However, they neglect the dependency between a fact and its logical implications. We propose an evaluation protocol with an accompanying question-answering dataset, DepEdit, that provides a comprehensive assessment of the editing process considering the above notions of dependency. Our protocol involves setting up a controlled environment in which we edit facts and monitor their impact on LLMs, along with their implications based on If-Then rules. Extensive experiments on DepEdit show that existing knowledge editing methods are sensitive to the surface form of knowledge, and that they have limited performance in inferring the implications of edited facts.

Human activity recognition (HAR) is a key challenge in pervasive computing and its solutions have been presented based on various disciplines. Specifically, for HAR in a smart space without privacy and accessibility issues, data streams generated by deployed pervasive sensors are leveraged. In this paper, we focus on a group activity by which a group of users perform a collaborative task without user identification and propose an efficient group activity recognition scheme which extracts causality patterns from pervasive sensor event sequences generated by a group of users to support as good recognition accuracy as the state-of-the-art graphical model. To filter out irrelevant noise events from a given data stream, a set of rules is leveraged to highlight causally related events. Then, a pattern-tree algorithm extracts frequent causal patterns by means of a growing tree structure. Based on the extracted patterns, a weighted sum-based pattern matching algorithm computes the likelihoods of stored group activities to the given test event sequence by means of matched event pattern counts for group activity recognition. We evaluate the proposed scheme using the data collected from our testbed and CASAS datasets where users perform their tasks on a daily basis and validate its effectiveness in a real environment. Experiment results show that the proposed scheme performs higher recognition accuracy and with a small amount of runtime overhead than the existing schemes.

This paper presents a modeling approach to infer scheduling and routing patterns from digital freight transport activity data for different freight markets. We provide a complete modeling framework including a new discrete-continuous decision tree approach for extracting rules from the freight transport data. We apply these models to collected tour data for the Netherlands to understand departure time patterns and tour strategies, also allowing us to evaluate the effectiveness of the proposed algorithm. We find that spatial and temporal characteristics are important to capture the types of tours and time-of-day patterns of freight activities. Also, the empirical evidence indicates that carriers in most of the transport markets are sensitive to the level of congestion. Many of them adjust the type of tour, departure time, and the number of stops per tour when facing a congested zone. The results can be used by practitioners to get more grip on transport markets and develop freight and traffic management measures.

In many fields of experimental science, papers that failed to replicate continue to be cited as a result of the poor discoverability of replication studies. As a first step to creating a system that automatically finds replication studies for a given paper, 334 replication studies and 344 replicated studies were collected. Replication studies could be identified in the dataset based on text content at a higher rate than chance (AUROC = 0.886). Additionally, successful replication studies could be distinguished from failed replication studies at a higher rate than chance (AUROC = 0.664).

Rule models are often preferred in prediction tasks with tabular inputs as they can be easily interpreted using natural language and provide predictive performance on par with more complex models. However, most rule models' predictions are undefined or ambiguous when some inputs are missing, forcing users to rely on statistical imputation models or heuristics like zero imputation, undermining the interpretability of the models. In this work, we propose fitting concise yet precise rule models that learn to avoid relying on features with missing values and, therefore, limit their reliance on imputation at test time. We develop MINTY, a method that learns rules in the form of disjunctions between variables that act as replacements for each other when one or more is missing. This results in a sparse linear rule model, regularized to have small dependence on features with missing values, that allows a trade-off between goodness of fit, interpretability, and robustness to missing values at test time. We demonstrate the value of MINTY in experiments using synthetic and real-world data sets and find its predictive performance comparable or favorable to baselines, with smaller reliance on features with missing values.

Building accurate and interpretable Machine Learning (ML) models for heterogeneous/mixed data is a long-standing challenge for algorithms designed for numeric data. This work focuses on developing numeric coding schemes for non-numeric attributes for ML algorithms to support accurate and explainable ML models, methods for lossless visualization of n-D non-numeric categorical data with visual rule discovery in these visualizations, and accurate and explainable ML models for categorical data. This study proposes a classification of mixed data types and analyzes their important role in Machine Learning. It presents a toolkit for enforcing interpretability of all internal operations of ML algorithms on mixed data with a visual data exploration on mixed data. A new Sequential Rule Generation (SRG) algorithm for explainable rule generation with categorical data is proposed and successfully evaluated in multiple computational experiments. This work is one of the steps to the full scope ML algorithms for mixed data supported by lossless visualization of n-D data in General Line Coordinates beyond Parallel Coordinates.

Brits were today urged not to get behind the wheel after just one drink, with doctors warning booze has got stronger. The British Medical Association (BMA)'s president said the idea of'getting away' with two pints'has always been dangerous'. However, he cautioned that a 125ml glass of 9 per cent wine -- more common when current drink-driving laws were devised in the 1960s -- is now'virtually unheard of'. This would equate to just over one unit. As a basic guide, men are advised not to drink more than three units before driving, while women should stick to two at a maximum.

Association rule mining techniques can generate a large volume of sequential data when implemented on transactional databases. Extracting insights from a large set of association rules has been found to be a challenging process. When examining a ruleset, the fundamental question is how to summarise and represent meaningful mined knowledge efficiently. Many algorithms and strategies have been developed to address issue of knowledge extraction; however, the effectiveness of this process can be limited by the data structures. A better data structure can sufficiently affect the speed of the knowledge extraction process. This paper proposes a novel data structure, called the Trie of rules, for storing a ruleset that is generated by association rule mining. The resulting data structure is a prefix-tree graph structure made of pre-mined rules. This graph stores the rules as paths within the prefix-tree in a way that similar rules overlay each other. Each node in the tree represents a rule where a consequent is this node, and an antecedent is a path from this node to the root of the tree. The evaluation showed that the proposed representation technique is promising. It compresses a ruleset with almost no data loss and benefits in terms of time for basic operations such as searching for a specific rule and sorting, which is the base for many knowledge discovery methods. Moreover, our method demonstrated a significant improvement in traversing time, achieving an 8-fold increase compared to traditional data structures.