11 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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Free radical copolymerization, a crucial industrial technique for synthesizing copolymers from a diverse array of monomers with ease, has played a significant role in advancing human society. However, the journey from small-scale research and development to manufacturing has been hindered by a lack of research into…
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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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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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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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With the rapid growth of chemical data and information, there is an increasing need for chemistry undergraduates to master Python tools for analyzing large chemical datasets and extracting key or feature information. Currently, more than 100,000 types of metal-organic frameworks (MOFs), as the material recently awarded…
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Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
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Process chemistry creates scalable routes for new lead molecules and is a crucial but laborious stage in pharmaceutical and agrochemical development cycles. We have built an automated process chemistry platform that tackles late-stage process development. The modular workflow integrates both industry-standard tools and…
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Self-driving laboratories (SDLs) promise accelerated scientific discovery and product development by closing the loop between robotic execution and AI/ML-driven decision making. In practice, however, SDL orchestration remains fragmented; workflows are typically encoded as laboratory-specific scripts or bespoke…
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Background: Pharmaceutical batch production faces significant scheduling challenges due to operational uncertainties including equipment failures, yield variability, and demand fluctuations. While scheduling heuristics are widely used in practice, their comparative performance under varying uncertainty conditions…
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Microfractionation is a prominent alternative for the discovery and characterization of bioactive natural products in complex extracts (e.g., plant, fungal, or microbial); however, the method faces limitations as it requires arduous scale-up for complete characterization. Furthermore, the integration of…