AIMC Journal:
bioRxiv

Showing 431 to 440 of 4935 articles

Transferable Collective Variable to accelerate Protein-Ligand (Un)Binding Transitions via Explainable Machine Learning and Intriguing Role of Ligand Solvation

bioRxiv Aug 22, 2026
The process of drug unbinding is of immense importance in the field of biophysics and therapeutics. The behavior of these systems is greatly influenced by their thermodynamic and kinetic properties. Therefore, it is crucial to accurately estimate the...
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A novel benchmark dataset for enzyme function prediction reveals the limitations of state-of-the-art models

bioRxiv Aug 22, 2026
Accurate computational prediction of enzyme function, standardized by Enzyme Commission (EC) numbers, is essential for large-scale genome annotation and generative enzyme design. However, it remains unclear whether state-of-the-art predictors learn t...
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On the robustness of scRNA-seq foundation models for plant perturbation response prediction under cross-experiment shift

bioRxiv Aug 22, 2026
Foundation models for single-cell transcriptomics promise to learn generalizable representations of cellular states. However, recent evidence suggests they often fail to outperform simple machine learning baselines. Furthermore, their ability to gene...
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De novo Design of Macrocyclic Molecular Glues

bioRxiv Aug 22, 2026
The engineering of induced proximity has transformed drug discovery, yet the development of molecular glues remains largely serendipitous and restricted to the retrospective optimisation of accidental discoveries. Here, we present EvoBind-multimer, a...
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An AI-assisted platform for quantitative histopathological analysis in interstitial lung disease

bioRxiv Aug 21, 2026
Interstitial lung diseases (ILDs) are heterogeneous pulmonary disorders characterized by chronic inflammation and/or fibrosis. 30-40% of ILD patients develop fibrotic disease that is associated with progressive respiratory decline and poor prognosis,...
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Brain-Language Alignment During Naturalistic Reading and Its Disruption by Mind-Wandering

bioRxiv Aug 21, 2026
Encoding models offer a principled framework for linking computational representations of language to neural activity, but most electroencephalography (EEG) evidence for brain-language alignment comes from tightly controlled, word-by-word reading par...
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Context makes the difference: Temporally Resolved Dopaminergic Teaching Signals Shape Associative Memory in Drosophila Larvae

bioRxiv Aug 21, 2026
Animals can adapt their behavioral responses to environmental cues by learning from experience. This ability relies on the formation and recall of memories that are shaped by beneficial or detrimental consequences and regulated by the dopaminergic sy...
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Brain dynamics predict oral contraceptive treatment duration

bioRxiv Aug 21, 2026
Oral contraceptives are used by millions of women worldwide, yet their cumulative effects on the female brain remain poorly understood. We analyzed resting-state fMRI from 192 women (never, current, and past users) using brain-dynamics metrics that q...
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Distributed Genetic Effects on Human Brain Structure Emerge Across Multiple Spatial Scales

bioRxiv Aug 21, 2026
Genome-wide association studies (GWAS) have identified hundreds of common genetic variants associated with regional brain volumes, enabling the construction of polygenic scores (PGS) that summarize genetic predisposition for variation in specific neu...
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Paradoxical replay can protect contextual task representations from destructive interference when experience is unbalanced

bioRxiv Aug 21, 2026
Experience replay is a powerful mechanism to learn efficiently from limited experience. Despite decades of compelling experimental results, the factors that determine which experiences are selected for replay remain unclear. A particular challenge fo...
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