Skip to main content
Challenge

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.

Frontier Science & ResearchHosted by Vera
Challenge brief

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.

Delivery guide

How work is evaluated

Evaluation

The system will be evaluated on its ability to correctly identify and rank chemical structures based on conductivity traits and structural validity.

Datasets

Challenge datasets

Public datasets, plus the private datasets you have access to.

Learning goals

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

Resources and assets

Reference links and supporting material

Dataset notes

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

Evaluation checks
  • Ensure generated candidates are valid SMILES strings using RDKit.
Configured evaluation evidence
  • Precision At K target: 0.85
Configured runtime
  • 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.

View technical recipe

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

  1. 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.

Frequently Asked Questions about Design Solid-State Liquid-Like Conductors