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We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures obeying physical constraints on atom positions and charges. Using energy above hull calculations from both learned ML potentials and gold-standard DFT calculations, we show that our strongest model (fine-tuned LLaMA-2 70B) can generate materials predicted to be metastable at about twice the rate (49% vs 28%) of CDVAE, a competing diffusion model. Because of text prompting's inherent flexibility, our models can simultaneously be used for unconditional generation of stable material, infilling of partial structures and text-conditional generation. Finally, we show that language models' ability to capture key symmetries of crystal structures improves with model scale, suggesting that the biases of pretrained LLMs are surprisingly well-suited for atomistic data.
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Gradient-based Constrained Sampling from Language Models
Large pretrained language models are successful at generating fluent text but are notoriously hard to controllably sample from. In this work, we study constrained sampling from such language models, i.e., generating text that satisfies user-defined constraints, while maintaining fluency and model’s performance in a downstream task. We propose MuCoLa—a sampling procedure that combines the log-likelihood of the language model with arbitrary (differentiable) constraints in a single energy function, and then generates samples in a non-autoregressive manner. Specifically, it initializes the entire output sequence with noise and follows a Markov chain defined by Langevin Dynamics using the gradients of this energy. We evaluate MuCoLa on text generation with soft and hard constraints as well as their combinations, obtaining significant improvements over competitive baselines for toxicity avoidance, sentiment control, and keyword-guided generation.
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- PAR ID:
- 10433084
- Date Published:
- Journal Name:
- Conference on Empirical Methods in Natural Language Processing
- Page Range / eLocation ID:
- 2251-2277
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Accepted Manuscript1.0
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- The DOI is not currently available.
