Invent novel deep learning techniques for models of (bio)molecular structure, dynamics, reactivity and function. Design, implement, and iterate on model architectures and training algorithms (e.g., di...

Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challenge, however, is bri...

Workshop on generative Models, LLMs, and the Future of Molecular AI. For details, see: https://moleculediscovery.github.io/workshop2025/

Interpretability can improve the safety, transparency and trust of AI models, which is especially important in healthcare applications where decisions often carry significant consequences. Mechanistic...

In recent years, generative deep learning has emerged as a transformative approach in drug design, promising to explore the vast chemical space and generate novel molecules with desired biological pro...

Following the sequence and structure revolutions, predicting functionally relevant protein structure changes at scale remains an outstanding challenge. We introduce BioEmu, a deep learning system that...

Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...

Apply for Associate Principal Scientist: Molecular Modeling, Analytical Research & Development job with Merck migration in Rahway, New Jersey, United States of America. Browse and apply for the jobs a...

The Open Parser for Systematic IUPAC Nomenclature (OPSIN) allows users to convert chemical names into structures and machine-readable formats.

Job Description We seek a highly motivated and experienced Computational Chemist to join our Computational Drug Design group in Oxford. The successful candidate will play a central role in driving dru...

The ELLIS mission is to create a diverse European network that promotes research excellence and advances breakthroughs in AI, as well as a pan-European PhD program to educate the next generation of AI...

A high-throughput (HTE) H2O2 determination method was developed using a commercial liquid handling robot (Opentrons OT-2) and computer vision-based analysis. Chemical titration using potassium permang...

Job Title: Associate or Senior Editor (Organic Chemistry), Nature Communications Organisation: Nature Portfolio Locations: Jersey City, London, New York, Philadelphia or Washington DC - hybrid working...

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