FlowER: MIT's Chemical Reaction Predictior with Generative AI MIT researchers are developing a generative AI system that not only predicts chemical reactions but does so while adhering to the physical laws that govern real-world chemistry. Modeling chemical reac... Chemical reactions Chemistry Electron conservation Generative AI Machine learning Materials discovery Open source Reaction prediction
Introducing SyntheMol-RL An Antibiotic Discovery Powered by Artificial Intelligence The escalating crisis of antibiotic resistance presents one of the most urgent threats to global public health, with millions of deaths linked to drug-resistant bacterial infections annually. Among th... Artificial Intelligence Chemistry drug discovery
CACTUS: Connecting Large Language Models and Cheminformatics for Molecular Discovery Large language models (LLMs) have demonstrated considerable capabilities across various fields. However, a significant limitation is their lack of ability to access and reason over specialized, domain... AI AI agents Chemistry
Empowering LLMs with Tools For Drug Discovery This research introduces ChemCrow , an advanced Large Language Model (LLM) integrated with chemistry-specific computational tools designed to enhance the capability of handling complex chemistry tasks... Artificial Intelligence Chemistry
Rapid Traversal of Vast Chemical Space Using Machine Learning-guided Docking Screens The exponential growth of make-on-demand chemical libraries offers unprecedented opportunities for early drug discovery. However, screening these multi-billion-scale (potentially multi-trillion soon) ... Chemistry Computer Science Medicine