10 papers · ranked by Valyu relevance
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Recent advances in machine learning force fields (MLFF) have significantly extended the reach of atomistic simulations. Continuous progress in this field requires reliable reference datasets, accurate MLFF architectures, and efficient active learning strategies to enable robust modeling of complex molecular and…
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Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…
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Generating novel, drug-like molecules with realistic synthetic pathways is an essential goal in computer-aided drug discovery, yet generative models often lack synthesis awareness, resulting in compounds that are difficult or impossible to produce. To overcome this limitation, models must optimize not only molecular…
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The combinatorial explosion inherent to multi-component systems limits their experimental exploration and ultimately chemical discovery. Here, we introduce a statistics-based group-testing strategy, which we couple with luminescence quenching assays to efficiently identify cooperative molecular interactions. Utilizing…
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This comprehensive review examines the evolution of autonomous materials synthesis laboratories that integrate artificial intelligence with advanced robotics to accelerate discovery. Traditional materials development pipelines typically require 10-20 years, but self-driving laboratories (SDLs) and Materials…
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Background: Pharmaceutical batch scheduling in multi-reactor configurations presents complex optimization challenges under operational uncertainty, yet limited research addresses how parallel processing capacity affects heuristic performance and predictive modeling. Objectives: This study investigated scheduling…
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We present a unified theoretical framework that classifies and analyzes quantum enhancement strategies for classical algorithms, establishing design paradigms that systematically combine quantum subroutines with classical procedures. The theory identifies four fundamental enhancement mechanisms: quantum search…
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Incorporating prior domain knowledge into Bayesian optimization (BO) remains difficult for statistical methods, which also typically suffer from limited interpretability. Large language models (LLMs) offer complementary strengths in reasoning and knowledge integration, but it remains unclear when and how they improve…
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Membrane fusion underpins many fundamental cellular processes, yet the design of artificial fusogens that can interact with specific cell surface markers in a precise and predictable manner remains a major challenge. Here we demonstrate that cholera toxin B-subunit (CTB), a naturally occurring glycolipid-binding…
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Mass spectrometry (MS) generates large datasets that are stored in increasingly optimized and complex file types, demanding technical expertise to extract information rapidly and easily. We wondered whether a simple structured query language (SQL) database could hold raw MS data and allow for easily readable queries…