Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual screening methods that reduce costs and improve efficiency. However, the growing complexity of these tools has limited their accessibility to wet-lab researchers. Multi-agent systems offer a promising solution by combining the interpretability of LLMs with the precision of specialized models and tools. In this work, we present MADD, a multi-agent system that builds and executes customized hit identification pipelines from natural language queries. MADD employs four coordinated agents to handle key subtasks in de novo compound generation and screening. We evaluate MADD across seven drug discovery cases and demonstrate its superior performance compared to existing LLM-based solutions. Using MADD, we pioneer the application of AI-first drug design to five biological targets and release the identified hit molecules. Finally, we introduce a new benchmark of query-molecule pairs and docking scores for over three million compounds to contribute to the agentic future of drug design.

Contemporary Quranic Orthography (CQO) relies on a precise system of phonetic notation that can be traced back to the early stages of Islam, when the Quran was mainly oral in nature and the first written renderings of it served as memory aids for this oral tradition. The early systems of diacritical marks created on top of the Quranic Consonantal Text (QCT) motivated the creation and further development of a fine-grained system of phonetic notation that represented tajwid-the rules of recitation. We explored the systematicity of the rules of tajwid, as they are encountered in the Cairo Quran, using a fully and accurately encoded digital edition of the Quranic text. For this purpose, we developed a python module that can remove or add the orthographic layer of tajwid from a Quranic text in CQO. The interesting characteristic of these two sets of rules is that they address the complete Quranic text of the Cairo Quran, so they can be used as precise witnesses to study its phonetic and prosodic processes. From a computational point of view, the text of the Cairo Quran can be used as a linchpin to align and compare Quranic manuscripts, due to its richness and completeness. This will let us create a very powerful framework to work with the Arabic script, not just within an isolated text, but automatically exploring a specific textual phenomenon in other connected manuscripts. Having all the texts mapped among each other can serve as a powerful tool to study the nature of the notation systems of diacritics added to the consonantal skeleton.

Predictive student models are increasingly used in learning environments. However, due to the rising social impact of their usage, it is now all the more important for these models to be both sufficiently accurate and fair in their predictions. To evaluate algorithmic fairness, a new metric has been developed in education, namely the Model Absolute Density Distance (MADD). This metric enables us to measure how different a predictive model behaves regarding two groups of students, in order to quantify its algorithmic unfairness. In this paper, we thus develop a post-processing method based on this metric, that aims at improving the fairness while preserving the accuracy of relevant predictive models' results. We experiment with our approach on the task of predicting student success in an online course, using both simulated and real-world educational data, and obtain successful results.

Predictive student models are increasingly used in learning environments due to their ability to enhance educational outcomes and support stakeholders in making informed decisions. However, predictive models can be biased and produce unfair outcomes, leading to potential discrimination against some students and possible harmful long-term implications. This has prompted research on fairness metrics meant to capture and quantify such biases. Nonetheless, so far, existing fairness metrics used in education are predictive performance-oriented, focusing on assessing biased outcomes across groups of students, without considering the behaviors of the models nor the severity of the biases in the outcomes. Therefore, we propose a novel metric, the Model Absolute Density Distance (MADD), to analyze models' discriminatory behaviors independently from their predictive performance. We also provide a complementary visualization-based analysis to enable fine-grained human assessment of how the models discriminate between groups of students. We evaluate our approach on the common task of predicting student success in online courses, using several common predictive classification models on an open educational dataset. We also compare our metric to the only predictive performance-oriented fairness metric developed in education, ABROCA. Results on this dataset show that: (1) fair predictive performance does not guarantee fair models' behaviors and thus fair outcomes, (2) there is no direct relationship between data bias and predictive performance bias nor discriminatory behaviors bias, and (3) trained on the same data, models exhibit different discriminatory behaviors, according to different sensitive features too. We thus recommend using the MADD on models that show satisfying predictive performance, to gain a finer-grained understanding on how they behave and to refine models selection and their usage.