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AI4CHEMIA

Publications

ACS Journal of Chemical Information Modeling

Versatile Deep Learning Pipeline for Transferable Chemical Data Extraction

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Journal of Cleaner Production

Large Language Models for Life Cycle Assessments: Opportunities, Challenges, and Risks

Computers & Chemical Engineering

Generative AI and Process Systems Engineering: The Next Frontier

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AIChE Journal

An Integrated Chemical Engineering Approach to Understanding Microplastics

Image by Ayush Kumar

Computers & Chemical Engineering

Leveraging 2D molecular graph pretraining for improved 3D conformer generation with graph neural networks

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Frontiers in Chemical Engineering

Generative artificial intelligence in chemical engineering spans multiple scales

Image by Terry Vlisidis

AIChE Annual Meeting

Deep Reinforcement Learning to Address Uncertainties in Computational Molecular Design

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arXiv Preprint

Multimodal Deep Learning for Scientific Imaging Interpretation

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Chemical Engineering Journal

Deep learning to catalyze inverse molecular design

Image by Simone Hutsch

Processes

An Intensified Green Process for the Coproduction of DMC and DMO by the Oxidative Carbonylation of Methanol

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AIChE Journal

Next generation pure component property estimation models: With and without machine learning techniques

Image by Uriel SC

Current Opinion in Chemical Engineering

Machine learning for multiscale modeling in computational molecular design

Image by Ibrahim Ahmed

Chemical Engineering & Technology

Comparative Kinetic Analysis and Process Optimization for the Production of Dimethyl Ether via Methanol Dehydration over a γ‐Alumina Catalyst

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Frontiers in Chemical Engineering

Paradigm shift: the promise of deep learning in molecular systems engineering and design

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Computer Aided Chemical Engineering

A platform of machine learning-based next-generation property estimation methods for CAMD

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Computers & Chemical Engineering

Deep learning and knowledge-based methods for computer-aided molecular design—toward a unified approach: State-of-the-art and future directions

Image by Fulvio Ciccolo

The Journal of Physical Chemistry A

Machine Learning To Predict Standard Enthalpy of Formation of Hydrocarbons

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