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artificial intelligence

DP4+ APP: Simplifying In Silico Structural Elucidation. Scope and Advantages of Each Correlation Method

A novel statistical correlation method, MM-DP4+, was developed to enhance NMR-based molecular structure elucidation by significantly reducing computational costs through the use of MM-optimized geometries. A comprehensive evaluation of 36 theory levels identified SMD/ωB97XD/6-31+G**//MMFF as the most accurate and cost-effective approach, achieving 91% accuracy in stereochemical assignments. A Python-based software, DP4+App, was created to streamline the implementation of DP4+, MM-DP4+, and customizable DP4+ calculations via a user-friendly interface.

AI + Limited Data (part of the National Academies AI + Y Series)

AI's potential in meeting sustainability challenges include improving resource management; mitigating wastes generated through industrial processes; and minimizing disruptions while still preserving excellent safety standards. AI tools have already been shown to improve processes for chemical engineering but AI as a part of a digital revolution in the chemical industries is still unfolding.

AI + Scalability| Hosted by the Chemical Sciences Roundtable

Join us October 3, 2024 from 12:30-2:00 PM ET for the second installment of the Chemical Sciences Roundtable’s 2024 webinar series on AI topics in the fields of chemistry and chemical engineering where Melanie Mesropian (AIChE) will moderate an interactive conversation between Leo Chiang (Dow Chemical) and Greg Mulholland (Citrine) about what it means to use AI tools sustainably with possible examples ranging from R&D efforts to product manufacturing.

AI Platform for Chemical Formulation

InFLOWS AI offers a suite of computer-aided tools designed to revolutionize chemical formulation. Developed by experts in chemistry, AI, and high-performance computing, the platform includes tools such as FitFLOW, which evaluates ingredient-product affinity, safety, and function; SwapFLOW, which identifies greener, safer, and better-performing alternative compounds; DesignFLOW, which leverages AI-driven recipe design to optimize formulas for performance, cost, and efficacy; and MetaFLOWS, which conducts meta-dimensional analyses for comprehensive business transformation.

Sea Technology™ -- Seaweed-Derived Alternatives to Plastic

Loliware has developed Sea Technology™, a groundbreaking category of seaweed-based resins designed to replace plastic at scale. Utilizing regenerative, carbon-capturing, ocean-farmed seaweed, Sea Tech™ Resins mimic the look and feel of traditional plastics and are specifically engineered to be compatible with existing manufacturing equipment, ensuring a smooth transition to sustainable practices. These resins are always Designed to Disappear™, decomposing as quickly as a banana peel. Products made from Sea Tech™ can either be eaten or composted into soil.

Miraterra, Soil Measurement Platform for Precision Fertilization

Miraterra is a cutting-edge technology platform in soil measurement and precision fertilization. Developed by the company Terramera, this innovative platform integrates remote sensing with proximal sensing and advanced modeling techniques to offer a comprehensive approach to soil management. By combining these technologies, Miraterra reduces the cost and complexity of soil testing while increasing accuracy and minimizing uncertainty. The platform features the Digitizer, a state-of-the-art tool that enables precise and cost-effective soil analysis.

Digital Chemical Platform

Digital automatization of chemistry to make chemical synthesis easy and instant. Chemify uses a programming language to employ the world’s largest database of validated chemical reactions. By implementing the full digital chemistry stack into their automated robotic synthesis cluster facility, Chemify can transform chemical code into real molecules on demand and at scale. Artificial intelligence is also used to discover and design novel molecules rapidly. Digitizing and automating chemistry helps prevent exposure to toxic chemicals in the workplace and waste generation.