Design Solid-State Liquid-Like Conductors
Inspired by the recent discovery of organic molecules that maintain liquid-like ion conductivity within a solid lattice, this challenge task you with building a sophisticated discovery pipeline. You will utilize DeepSeek-R1, a reasoning-focused LLM, to hypothesize structural motifs that enable high cation mobility in crystalline states. By leveraging DSPy for programmatic prompt optimization, you will refine the model's ability to extract specific molecular descriptors from chemical literature stored in a ChromaDB vector database. The goal is to automate the identification of candidate electrolytes that bridge the gap between high-safety solid-state batteries and high-performance liquid systems. You will implement a Retrieval-Augmented Generation (RAG) system that doesn't just find text, but reason over chemical constraints such as lattice energy, packing density, and ionic radius to suggest novel derivatives of the discovered molecules.
What you are building
The core problem, expected build, and operating context for this challenge.
Implement a chemical discovery RAG pipeline using DeepSeek-R1 and DSPy to identify organic solid-state electrolytes with liquid-like conductivity.
How work is evaluated
The system will be evaluated on its ability to correctly identify and rank chemical structures based on conductivity traits and structural validity.
Challenge datasets
Public datasets, plus the private datasets you have access to.
What you should walk away with
Build a chemical literature vector store using ChromaDB and high-dimensional embeddings
Develop a DSPy program to optimize DeepSeek-R1 prompts for structural-property prediction
Implement a RAG pipeline that enforces chemical validity using reasoning-heavy LLMs
Evaluate the model's ability to rank electrolyte candidates based on predicted ionic conductivity
Reference links and supporting material
Sample data for 1 tasks
Challenge setup
The system will be evaluated on its ability to correctly identify and rank chemical structures based on conductivity traits and structural validity.
Challenge input
Raw text abstract of a materials science paper
Agent execution
No agent tool is listed for this challenge.
Evaluated output
JSON with fields: conductivity, temperature_range, ion_carrier
- Ensure generated candidates are valid SMILES strings using RDKit.
- Precision At K target: 0.85
- Python execution harness
Summary shows the first task, up to three tools, and up to three evidence items. Open the technical recipe to view all configured items.
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Configured tools
No tool records are attached.
Evaluation contract
- Ensure generated candidates are valid SMILES strings using RDKit.
Metrics
- Precision at K ยท Target 0.85
Workflow tasks
- Task 1
Input: Raw text abstract of a materials science paper
Output: JSON with fields: conductivity, temperature_range, ion_carrier
Execution harness: Python
Recipe freeze marker
No recipe freeze time is recorded.