The success of drug discovery and development relies on the precise prediction of molecular activities and properties. While in silico molecular property prediction has shown remarkable potential, its use has been limited so far to assays for which large amounts of data are available. In this study, we use a fine-tuned large language model to integrate biological assays based on their textual information, coupled with Barlow Twins, a Siamese neural network using a novel self-supervised learning approach. This architecture uses both assay information and molecular fingerprints to extract the true molecular information. TwinBooster enables the prediction of properties of unseen bioassays and molecules by providing state-of-the-art zero-shot learning tasks. Remarkably, our artificial intelligence pipeline shows excellent performance on the FS-Mol benchmark. This breakthrough demonstrates the application of deep learning to critical property prediction tasks where data is typically scarce. By accelerating the early identification of active molecules in drug discovery and development, this method has the potential to help streamline the identification of novel therapeutics.

The use of large language models for code generation is a rapidly growing trend in software development. However, without effective methods for ensuring the correctness of generated code, this trend could lead to any number of undesirable outcomes. In this paper, we lay out a vision for addressing this challenge: the Clover paradigm, short for Closed-Loop Verifiable Code Generation, which reduces correctness checking to the more accessible problem of consistency checking. At the core of Clover lies a checker that performs consistency checks among code, docstrings, and formal annotations. The checker is implemented using a novel integration of formal verification tools and large language models. We provide a theoretical analysis to support our thesis that Clover should be effective at consistency checking. We also empirically investigate its feasibility on a hand-designed dataset (CloverBench) featuring annotated Dafny programs at a textbook level of difficulty. Experimental results show that for this dataset, (i) LLMs are reasonably successful at automatically generating formal specifications; and (ii) our consistency checker achieves a promising acceptance rate (up to 87%) for correct instances while maintaining zero tolerance for incorrect ones (no false positives).

We consider the optimization of complex performance metrics in multi-label classification under the population utility framework. We mainly focus on metrics linearly decomposable into a sum of binary classification utilities applied separately to each label with an additional requirement of exactly $k$ labels predicted for each instance. These "macro-at-$k$" metrics possess desired properties for extreme classification problems with long tail labels. Unfortunately, the at-$k$ constraint couples the otherwise independent binary classification tasks, leading to a much more challenging optimization problem than standard macro-averages. We provide a statistical framework to study this problem, prove the existence and the form of the optimal classifier, and propose a statistically consistent and practical learning algorithm based on the Frank-Wolfe method. Interestingly, our main results concern even more general metrics being non-linear functions of label-wise confusion matrices. Empirical results provide evidence for the competitive performance of the proposed approach.

Online Judge (OJ) systems are typically considered within programming-related courses as they yield fast and objective assessments of the code developed by the students. Such an evaluation generally provides a single decision based on a rubric, most commonly whether the submission successfully accomplished the assignment. Nevertheless, since in an educational context such information may be deemed insufficient, it would be beneficial for both the student and the instructor to receive additional feedback about the overall development of the task. This work aims to tackle this limitation by considering the further exploitation of the information gathered by the OJ and automatically inferring feedback for both the student and the instructor. More precisely, we consider the use of learning-based schemes -- particularly, multi-instance learning (MIL) and classical machine learning formulations -- to model student behavior. Besides, explainable artificial intelligence (XAI) is contemplated to provide human-understandable feedback. The proposal has been evaluated considering a case of study comprising 2500 submissions from roughly 90 different students from a programming-related course in a computer science degree. The results obtained validate the proposal: The model is capable of significantly predicting the user outcome (either passing or failing the assignment) solely based on the behavioral pattern inferred by the submissions provided to the OJ. Moreover, the proposal is able to identify prone-to-fail student groups and profiles as well as other relevant information, which eventually serves as feedback to both the student and the instructor.

For this reason, the sound localization This technical report details our work towards building an performance strongly depends on the video content enhanced audio-visual sound event localization and detection [10]. This makes models prone to erroneous SELD on frames (SELD) network. We build on top of the audio-only with no audio or uncorrelated audio activity. SELDnet23 model and adapt it to be audio-visual by merging We introduce a visual branch into the audio-only SELDnet23 both audio and video information prior to the gated recurrent baseline from the Classification of Acoustic Scenes and unit (GRU) of the audio-only network.

Our objective is audio-visual synchronization with a focus on 'in-the-wild' videos, such as those on YouTube, where synchronization cues can be sparse. Our contributions include a novel audio-visual synchronization model, and training that decouples feature extraction from synchronization modelling through multi-modal segment-level contrastive pre-training. This approach achieves state-of-the-art performance in both dense and sparse settings. We also extend synchronization model training to AudioSet a million-scale 'in-the-wild' dataset, investigate evidence attribution techniques for interpretability, and explore a new capability for synchronization models: audio-visual synchronizability.

As a technique that can compactly represent complex patterns, machine learning has significant potential for predictive inference. K-fold cross-validation (CV) is the most common approach to ascertaining the likelihood that a machine learning outcome is generated by chance and frequently outperforms conventional hypothesis testing. This improvement uses measures directly obtained from machine learning classifications, such as accuracy, that do not have a parametric description. To approach a frequentist analysis within machine learning pipelines, a permutation test or simple statistics from data partitions (i.e. folds) can be added to estimate confidence intervals. Unfortunately, neither parametric nor non-parametric tests solve the inherent problems around partitioning small sample-size datasets and learning from heterogeneous data sources. The fact that machine learning strongly depends on the learning parameters and the distribution of data across folds recapitulates familiar difficulties around excess false positives and replication. The origins of this problem are demonstrated by simulating common experimental circumstances, including small sample sizes, low numbers of predictors, and heterogeneous data sources. A novel statistical test based on K-fold CV and the Upper Bound of the actual error (K-fold CUBV) is composed, where uncertain predictions of machine learning with CV are bounded by the \emph{worst case} through the evaluation of concentration inequalities. Probably Approximately Correct-Bayesian upper bounds for linear classifiers in combination with K-fold CV is used to estimate the empirical error. The performance with neuroimaging datasets suggests this is a robust criterion for detecting effects, validating accuracy values obtained from machine learning whilst avoiding excess false positives.

A major challenge in inductive logic programming is learning big rules. To address this challenge, we introduce an approach where we join small rules to learn big rules. We implement our approach in a constraint-driven system and use constraint solvers to efficiently join rules. Our experiments on many domains, including game playing and drug design, show that our approach can (i) learn rules with more than 100 literals, and (ii) drastically outperform existing approaches in terms of predictive accuracies.

The enormous diversity of life forms thriving in drastically different environmental milieus involves a complex interplay among constituent proteins interacting with each other. However, the organizational principles characterizing the evolution of protein interaction networks (PINs) across the tree of life are largely unknown. Here we study 4,738 PINs belonging to 16 phyla to discover phyla-specific architectural features and examine if there are some evolutionary constraints imposed on the networks' topologies. We utilized positional information of a network's nodes by normalizing the frequencies of automorphism orbits appearing in graphlets of sizes 2-5. We report that orbit usage profiles (OUPs) of networks belonging to the three domains of life are contrastingly different not only at the domain level but also at the scale of phyla. Integrating the information related to protein families, domains, subcellular location, gene ontology, and pathways, our results indicate that wiring patterns of PINs in different phyla are not randomly generated rather they are shaped by evolutionary constraints imposed on them. There exist subtle but substantial variations in the wiring patterns of PINs that enable OUPs to differentiate among different superfamilies. A deep neural network was trained on differentially expressed orbits resulting in a prediction accuracy of 85%.

Within the field of Humanities, there is a recognized need for educational innovation, as there are currently no reported tools available that enable individuals to interact with their environment to create an enhanced learning experience in the humanities (e.g., immersive spaces). This project proposes a solution to address this gap by integrating technology and promoting the development of teaching methodologies in the humanities, specifically by incorporating emotional monitoring during the learning process of humanistic context inside an immersive space. In order to achieve this goal, a real-time emotion detection EEG-based system was developed to interpret and classify specific emotions. These emotions aligned with the early proposal by Descartes (Passions), including admiration, love, hate, desire, joy, and sadness. This system aims to integrate emotional data into the Neurohumanities Lab interactive platform, creating a comprehensive and immersive learning environment. This work developed a ML, real-time emotion detection model that provided Valence, Arousal, and Dominance (VAD) estimations every 5 seconds. Using PCA, PSD, RF, and Extra-Trees, the best 8 channels and their respective best band powers were extracted; furthermore, multiple models were evaluated using shift-based data division and cross-validations. After assessing their performance, Extra-Trees achieved a general accuracy of 96%, higher than the reported in the literature (88% accuracy). The proposed model provided real-time predictions of VAD variables and was adapted to classify Descartes' six main passions. However, with the VAD values obtained, more than 15 emotions can be classified (reported in the VAD emotion mapping) and extend the range of this application.