10 papers · ranked by Valyu relevance
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Fragment-based drug design (FBDD) has become a key approach in structure-based drug discovery, allowing researchers to systematically develop molecular fragments into potent ligands. Although recent generative AI models, such as diffusion-based approaches, show great potential for designing new molecules, applying them…
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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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Photoredox catalysis plays an important role in the synthesis of pharmaceutically relevant compounds, such as C(sp3)-rich tertiary amines. The difficulty of identifying underlying mechanistic models for such novel transformations, coupled with the large reaction space of this reaction class, mean that developing a…
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Identifying synthesis routes from knowledge graphs poses challenges beyond retrosynthesis, including path–finding artifacts and data issues. We introduce “SynGPS”, a novel algorithm that overcomes these limitations by identifying viable routes even with common artifacts. SynGPS can resolve nonsensical cycles…
Jiyizhe Zhang, Naoto Sugisawa, Kobi Felton, Shinichiro Fuse + 1 more
Amide bond formation is one of the most prevalent reactions in pharmaceutical industry, among which the Schotten-Baumann reaction has attracted attention as a potential green amide formation approach. However, the use of water in the reaction system often causes undesired hydrolysis and can generate a multiphase…
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Digital twins are virtual companions for the design, scale-up, and control of chemical processes. Equipping digital twins with mechanistic models of their mirrored unit operation expands their range of applicability compared to pure data-driven models. As constructing mechanistic models requires time, effort, and…
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Rapid and robust simulation of chemical processes is critical to conduct process design, optimization, techno-economic analysis, and sustainability analysis. Yet, efficiently solving simulation models remains a challenge due to the highly coupled and nonlinear nature of the underlying algebraic equations that capture…
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Porous electrodes are ubiquitous to electrochemical technologies for energy conversion and storage, where they play a set of critical roles in the performance and cost of the systems. While progress on electrode design has been mostly driven by experimentation which is time- and resource-intensive, predictive design…
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This work investigates the fluid dynamics of electrolyte mixing within the tanks of vanadium flow batteries. Custom axisymmetric tanks are used to study the different flow regimes that emerge during battery cycling at various flow rates. A dual online diagnostic tool based on UV-vis spectroscopy enables precise…
Burcu Ozdemir, Miguel Hernández-del-Valle, Maggie Gaunt, Christina Schenk + 4 more
The development of new thermoplastic-based nanocomposites for, as well as using, 3D printing requires extensive experimental testing. One typically goes through many failed, or otherwise sub-optimal, iterations before finding acceptable solutions (e.g. compositions, 3D printing parameters). It is desirable to reduce…