Explore the latest journal articles and research outputs from the AIchemy Hub
Machine-Learning Predictions of Photoluminescence in Molecules Exhibiting Thermally Activated Delayed Fluorescence with Implicit Experimental Validation
Journal of Chemical Information and Modeling
Closing the synthesis gap in computational materials design
Nature Synthesis
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra
arXiv – archive
Automatic Generation of a Mechanical Properties Question-Answering Data Set for Language Model Benchmarking: A Comparative Study of BERT, XLNet, and LLaMA Models.
Journal of Chemical Information and Modeling
Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State
ChemRxiv
Can we automate scientific reasoning in closed-loop experiments using large language models?
Digital Discovery
Deep learning-enabled discovery of low-melting-point ionic liquids
Digital Discovery
Expanding the chemical space of ionic liquids using conditional variational autoencoders
Chemical Science
Accelerating discovery through integration: a DFT validated machine learning framework for screening MOF photocatalysts
Journal of Materials Chemistry A
MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation
Nature Computational Science
The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning
arXiv – archive
A Large Language Multimodal Model for Metal-Organic Frameworks
arXiv – archive
Language-Based Bayesian Optimization Research Assistant (BORA)
IJCAI – International Joint Conferences on Artificial Intelligence Organization
Automated Determination of the Molecular Substructure from Nuclear Magnetic Resonance Spectra Using Neural Networks
Journal of Chemical Information and Modeling
Exploration of crystal chemical space using text-guided generative artificial intelligence
Nature Communications
Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry
Chemical Society Reviews
