Search · four archives
Search · four archives
11 papers · ranked by Valyu relevance
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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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Finding the most stable adsorption geometry of a flexible molecule on a catalytic surface remains a key challenge due to the high dimensionality and ruggedness of the potential energy surface. We present a Gradient-Enhanced Genetic Algorithm (GE-GA) for the global optimization of adsorbate–surface configurations…
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Inverse molecular design aims to generate novel chemical structures that satisfy multiple property constraints, yet reinforcement-learning (RL) fine-tuning can be sensitive to how objectives are converted into a scalar reward. Here, we systematically analyze how scalarization choices and stabilization mechanisms shape…
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Thorough treatment of conformation in computational chemistry is required to capture the subtle energy differences that lead to experimental observations. Accurate quantum chemistry calculations are very expensive and evaluation of the entire ensemble found during a conformational search is often unachievable. This is…
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Terminally labeled DNA oligonucleotides have wide applications in modern biology and biotechnological applications. It has been observed that the fluorescent intensity of light released from these fluorescent labels is heavily influenced by the terminal sequence of nucleotides. Recent studies have assayed and published…
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This article presents an overview about the state of the art in the development of structured packings for distillation applications. The focus is on highlighting different approaches including heuristic development cycles, the development of new packing structures, 3D-printing as tool for manufacturing, and…
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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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Continuous manufacturing processes offer significant advantages over batch processes, including easier scalability, reduced costs, lower raw material and solvent consumption, and improved energy efficiency. A robust techno-economic assessment is therefore essential to evaluate and facilitate the adoption of such…
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Metastable states and the conformational transitions in between them are key to understanding dynamical behaviour and function of large-scale molecular systems. By combining basic dimensionality reduction techniques with a state-of-the art approximation of the Koopman operator associated to molecular dynamics…
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Molecular generation for pharmaceutical and agrochemical development remains computationally expensive and statistically under-validated. We conducted a comprehensive benchmark of five molecular generation methods—Genetic Algorithm, Proximal Policy Optimization (PPO), REINFORCE, Transformer-based generation, and random…
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Developing a transferable classical force field (FF) has historically been a lengthy, expert-informed process. In this work, we integrate optimization, machine learning, and data science techniques to accelerate the systematic design and parameterization of transferable FF models. As a demonstration, we create…