Artificial Intelligence-Assisted Molecular Simulations
The advent of modern artificial intelligence (AI) tools is accelerating scientific progress by streamlining research procedures across disciplines. Particularly, the release of ChatGPT showed the potential of large language models (LLM) to create detailed instructions based on textual prompts. Molecular simulations have the potential to greatly benefit from the use of LLM agents. They belong to physics-based simulations that model systems at an atomic scale and they are used to gain insight into small scale processes in the natural sciences, which are often impossible to observe experimentally.
Position Details
Position: Postdoctoral Researcher
Start Date: Immediately
The goal of this project is to develop an LLM agent that uses natural language descriptions as input to: 1) generate code providing instructions for molecular simulations; 2) execute the simulations; 3) perform post-processing of the corresponding results. This postdoc position will be the core of a small development team that includes direct support from two PIs and collaboration with an AI expert employed by the university. The postdoc is expected to develop strategies for training data generation and augmentation, and to develop an agent that utilizes an LLM as its core component. To apply, please submit your application material through the platform linked below.
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