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"en": "Assay interference caused by small organic compounds continues to pose formidable challenges to early drug discovery. Various computational methods have been developed to identify compounds likely to cause assay interference. However, due to the scarcity of data available for model development, the predictive accuracy and applicability of these approaches are limited. In this work, we present E-GuARD, a novel framework seeking to address data scarcity and imbalance by integrating self-distillation, active learning, and expert-guided molecular generation. E-GuARD iteratively enriches the training data with interference-relevant molecules, resulting in quantitative structure-interference relationship (QSIR) models with superior performance. We demonstrate the utility of E-GuARD with the examples of four high-quality data sets on thiol reactivity, redox reactivity, nanoluciferase inhibition, and firefly luciferase inhibition. Our models reached MCC values of up to 0.47 for these data sets, with two-fold or higher improvements in enrichment factors compared to models trained without E-GuARD data augmentation. These results highlight the potential of E-GuARD as a scalable solution to mitigating assay interference in early drug discovery. Scientific contribution We present E-GuARD, an innovative framework that combines iterative self-distillation with guided molecular augmentation to enhance the predictive performance of QSAR models. By allowing models to learn from newly generated, informative compounds through iterations, E-GuARD facilitates the understanding of underrepresented structural patterns and improves performance on unseen data. When applied across different interference mechanisms, E-GuARD consistently outperformed standard approaches. E-GuARD establishes the foundation for further research into dynamic data enrichment and more robust molecular modeling."
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"en": "This dataset is comprised of acoustic Spatial Room Impulse Response (SRIR) measurements using a spherical microphone array (Eigenmike, em32). The measurements were conducted in the variable-acoustics room Arni, located in the facilities of the Acoustic Laboratories in the Aalto University. The measurements were carried out in November 2023.\r\n\r\nThe dataset includes several files that contain the SRIRs obtained using 3 different source positions and 3 different room conditions. The files are as follows:\r\n\r\n\r\n\r\narni_em32_dry_SX.sofa – Dry room configuration (all reflective panels open) for source position X = {1, 2, 3}.\r\n\r\narni_em32_anisotropic_SX.sofa – Anisotropic room configuration (half of the reflective panels open along one side of the room) for source position X = {1, 2, 3}\r\n\r\narni_em32_reverberant_SX.sofa – Reverberant room configuration (all reflective panels closed) for source position X = {1, 2, 3}.\r\n\r\n\r\nThe room\r\n\r\nArni has a volume of approximately and presents a rectangular shape with dimensions [8.9 m 6.3 m 3.6 m]. Variable acoustic panels are installed on both the ceiling and the walls. The panels can be in their open configuration, where the sound reaches the absorptive material allocated in the interior, or closed, making the surface reflective. There is a total of 55 panels distributed as follows: 8 on three of the walls, 11 on the fourth one, and 20 on the ceiling. More details about the room can be found in (Prawda et al., 2022).\r\n\r\nThe averaged atmospheric conditions during the measurement time are:\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\n\r\nAv. Temperature\r\n\r\n\r\n\r\nRel. humidity\r\n\r\n\r\n\r\nAtm. pressure\r\n\r\n\r\n\r\n\r\n\r\n21.5 C\r\n\r\n\r\n\r\n 25.1 %\r\n\r\n\r\n\r\n 1011.9 Pa\r\n\r\n\r\n\r\n\r\n\r\nThree room configurations were considered depending on the panel configurations: dry, anisotropic and reverberant. The specific panel configurations are illustrated in Fig. 2 of the Readme_Arni_em32 document.\r\n\r\nThe measurements\r\n\r\nAll measurements were obtained using an exponential sweep covering the frequencies 20 Hz to 20 kHz. The sampling rate is 48 kHz. The length of the sweep is 3 sec, followed by 1 sec silence.\r\n\r\nThe sources are three two-way loudspeakers (8010A, Genelec) that were driven sequentially. The receiver is a 32-channel spherical microphone array (em32, Eigenmike, mh Acoustics). A total of 50 positions were measured along a line, with another 15 measurements distributed around the room. The positions along the line have an approximated spatial resolution of 5 cm, covering an aperture of 2.5 m. The array position is estimated using an optical tracking system (OptiTrack).\r\n\r\nRelated publications\r\n\r\nThis dataset is linked to the publication:\r\n\r\n\r\n\r\nFigueroa-Duran A. & Meyer-Kahlen N. & Verburg S. A. & Lokki T. & Fernandez-Grande E., Frequency and spatial limitations of sound field reconstruction methods for navigable reproduction. In Forum Acusticum Euronoise (2025), Málaga, Spain.\r\n\r\n\r\nContact\r\n\r\nFor any questions, please address them to anfig@dtu.dk."
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