amayuelas/Qwen3.5-9B-MatRL-MT-RL
The amayuelas/Qwen3.5-9B-MatRL-MT-RL is a 9 billion parameter Qwen3.5-based model developed by amayuelas, specifically fine-tuned for multi-turn reinforcement learning in crystal-structure inverse design. It proposes, evaluates, and refines candidate structures against machine-learning interatomic potentials. This model excels at tasks involving material science inverse design, optimizing for validity, novelty, thermodynamic stability, and property targets within a 32,768 token context window.
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Model Overview
amayuelas/Qwen3.5-9B-MatRL-MT-RL is a 9 billion parameter model built upon amayuelas/Qwen3.5-9B-MatRL-MT-SFT, specialized for multi-turn reinforcement learning (RL) in crystal-structure inverse design. This model functions as an agent that proposes and refines candidate structures, evaluating them against machine-learning interatomic potentials. Its primary objective is to optimize for validity, novelty, thermodynamic stability, and specific property targets like band-gap and bulk-modulus.
Key Capabilities & Training
- Crystal Structure Inverse Design: Optimized for generating and refining crystal structures through an iterative RL process.
- Multi-turn RL: Utilizes a GRPO-style multi-turn RL algorithm with 10 turns and 8 evaluations per episode.
- Comprehensive Reward System: Rewards are based on a combination of factors including SUN-marginal (validity, novelty, relaxed stability using
equflashv2MLIP), group diversity, and specific property targets (band-gap, bulk-modulus). - Flexible Task Mix: Training includes 20% formula-conditioned, 10% unconditional, 10% band-gap-target, and 10% bulk-modulus-target prompts.
- Extended Context Window: The model was trained with a sequence length of up to 32,768 tokens in its final stages.
- Native Thinking Channel: Designed to preserve reasoning across tool calls, requiring
enable_thinking=truefor optimal performance.
Use Cases
This model is particularly well-suited for:
- Materials Science Research: Automating the design and discovery of novel crystal structures with desired properties.
- Computational Chemistry: Exploring the vast space of possible material compositions and configurations.
- AI-driven Material Discovery: Accelerating the inverse design process for new materials with specific thermodynamic or electronic characteristics.