Search Results - "Jose, Luna"

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment by Jiménez-Luna, José, Skalic, Miha, Weskamp, Nils, Schneider, Gisbert

“…Graph neural networks are able to solve certain drug discovery tasks such as molecular property prediction and de novo molecule generation. However, these…”
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Drug discovery with explainable artificial intelligence by Jiménez-Luna, José, Grisoni, Francesca, Schneider, Gisbert

“…Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of…”
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Predicting students' final performance from participation in on-line discussion forums by Romero, Cristóbal, López, Manuel-Ignacio, Luna, Jose-María, Ventura, Sebastián

“…On-line discussion forums constitute communities of people learning from each other, which not only inform the students about their peers' doubts and problems…”
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Artificial intelligence in drug discovery: recent advances and future perspectives by Jiménez-Luna, José, Grisoni, Francesca, Weskamp, Nils, Schneider, Gisbert

“…: Artificial intelligence (AI) has inspired computer-aided drug discovery. The widespread adoption of machine learning, in particular deep learning, in…”
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Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method by Vicent-Luna, José Manuel, Apergi, Sofia, Tao, Shuxia

“…In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their…”
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Benchmarking Molecular Feature Attribution Methods with Activity Cliffs by Jiménez-Luna, José, Skalic, Miha, Weskamp, Nils

“…Feature attribution techniques are popular choices within the explainable artificial intelligence toolbox, as they can help elucidate which parts of the…”
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Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI3 by Xue, Haibo, Vicent-Luna, José Manuel, Tao, Shuxia, Brocks, Geert

“…Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have…”
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Frequent itemset mining: A 25 years review by Luna, José María, Fournier‐Viger, Philippe, Ventura, Sebastián

“…Frequent itemset mining (FIM) is an essential task within data analysis since it is responsible for extracting frequently occurring events, patterns, or items…”
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Efficient mining of top-k high utility itemsets through genetic algorithms by Luna, José María, Kiran, Rage Uday, Fournier-Viger, Philippe, Ventura, Sebastián

“…Mining high utility itemsets is an emerging and very active research area in data mining. The goal is to mine all itemsets with a utility value, in terms of…”
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DeltaDelta neural networks for lead optimization of small molecule potency by Jiménez-Luna, José, Pérez-Benito, Laura, Martínez-Rosell, Gerard, Sciabola, Simone, Torella, Rubben, Tresadern, Gary, De Fabritiis, Gianni

“…The capability to rank different potential drug molecules against a protein target for potency has always been a fundamental challenge in computational…”
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Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study by Pols, Mike, Vicent-Luna, José Manuel, Filot, Ivo, van Duin, Adri C. T, Tao, Shuxia

“…Halide perovskites make efficient solar cells but suffer from several stability issues. The characterization of these degradation processes is challenging…”
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QMugs, quantum mechanical properties of drug-like molecules by Isert, Clemens, Atz, Kenneth, Jiménez-Luna, José, Schneider, Gisbert

“…Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular…”
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Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminum-Substituted Zeolites by Petković, Marko, Vicent-Luna, José Manuel, Menkovski, Vlado, Calero, Sofía

“…The ability to efficiently predict adsorption properties of zeolites can be of large benefit in accelerating the design process of novel materials. The…”
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Molecular and Clinical Insights into the Invasive Capacity of Glioblastoma Cells by Fernández-Luna, José L., Martino, Juan, Suppiah, Suganth, Nassiri, Farshad, Mora, Carla, Mansouri, Sheila, Velásquez, Carlos, Zadeh, Gelareh

“…The invasive capacity of GBM is one of the key tumoral features associated with treatment resistance, recurrence, and poor overall survival. The molecular…”
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Analysing the evolution of aerospace ecosystem development by Jose, Jr, Luna A, Brintrup, Alexandra, Salonitis, Konstantinos

“…Aerospace manufacturing industry is predicted to continue growing. Rising demand is triggering the current global aerospace ecosystem to evolve and adapt to…”
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PlayMolecule Glimpse: Understanding Protein–Ligand Property Predictions with Interpretable Neural Networks by Varela-Rial, Alejandro, Maryanow, Iain, Majewski, Maciej, Doerr, Stefan, Schapin, Nikolai, Jiménez-Luna, José, De Fabritiis, Gianni

“…Deep learning has been successfully applied to structure-based protein–ligand affinity prediction, yet the black box nature of these models raises some…”
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Multiple lines of evidence for the origin of domesticated chili pepper, Capsicum annuum, in Mexico by Kraft, Kraig H., Brown, Cecil H., Nabhan, Gary P., Luedeling, Eike, de Jesús Luna Ruiz, José, d'Eeckenbrugge, Geo Coppens, Hijmans, Robert J., Gepts, Paul

“…The study of crop origins has traditionally involved identifying geographic areas of high morphological diversity, sampling populations of wild progenitor…”
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Data heterogeneity's impact on the performance of frequent itemset mining algorithms by Trasierras, Antonio Manuel, Luna, José María, Fournier-Viger, Philippe, Ventura, Sebastián

“…Frequent itemset mining (FIM) is a widely used task that extracts frequently occurring itemsets from data. Plenty of deterministic algorithms are available for…”
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LAC: Library for associative classification by Padillo, Francisco, Luna, Jose Maria, Ventura, Sebastian

“…The goal of this paper is to introduce LAC, a new Java Library for Associative Classification. LAC is the first tool that covers the full taxonomy of this…”
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Proximity labeling identifies a repertoire of site-specific R-loop modulators by Yan, Qingqing, Wulfridge, Phillip, Doherty, John, Fernandez-Luna, Jose L., Real, Pedro J., Tang, Hsin-Yao, Sarma, Kavitha

“…R-loops are three-stranded nucleic acid structures that accumulate on chromatin in neurological diseases and cancers and contribute to genome instability…”
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