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Agentic AI in Molecular Dynamics Simulations: the Devil is in the Details
Agentic AI has been the 2025 main buzz concept. While there are valid use cases for this paradigm (also in Life Sciences) the implementation of an Agentic AI solution requires a set of specific best practice that could mitigate risks but cannot grant that everything would work 100% as expected. This session covers:
- What is Agentic AI, without the hype.
- A practical application of Agentic AI in Molecular Dynamics Simulations:
- End-to-end fully Open Source implementation.
- The pitfall you must expect, also in simple use cases.
- Best practices to mitigate risks.
