# ALMol: Aligned Language-Molecule Translation LLMs through Offline Preference Contrastive Optimisation

arXiv: https://arxiv.org/abs/2405.08619 · HTML: https://mlsanity.com/paper/2405.08619/

## Key facts

- Cited by 3 papers in the map (data through 14 Oct 2026).
- Placed in Preference optimization for molecular design, one of 10 directions in LLM alignment / RLHF / preference optimisation.
- Builds on 14 of its 27 references that are in the map.
- First posted on arXiv 14 May 2024.

## Placed in

- LLM alignment / RLHF / preference optimisation / [Preference optimization for molecular design](https://mlsanity.com/alignment/preference-optimization-for-molecular-design/)

## Builds on (most cited first, 14 of 14)

- [Training language models to follow instructions with human feedback](https://mlsanity.com/paper/2203.02155/) (2022)
- [Direct Preference Optimization: Your Language Model is Secretly a Reward Model](https://mlsanity.com/paper/2305.18290/) (2023)
- [QLoRA: Efficient Finetuning of Quantized LLMs](https://mlsanity.com/paper/2305.14314/) (2023)
- [DeBERTaV3: Improving DeBERTa using ELECTRA-Style Pre-Training with Gradient-Disentangled Embedding Sharing](https://mlsanity.com/paper/2111.09543/) (2021)
- [Contrastive Preference Optimization: Pushing the Boundaries of LLM Performance in Machine Translation](https://mlsanity.com/paper/2401.08417/) (2024)
- [QAFactEval: Improved QA-Based Factual Consistency Evaluation for Summarization](https://mlsanity.com/paper/2112.08542/) (2021)
- [Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing](https://mlsanity.com/paper/2212.10789/) (2022)
- [Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems](https://mlsanity.com/paper/2307.08423/) (2023)
- [The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4](https://mlsanity.com/paper/2311.07361/) (2023)
- [Unifying Molecular and Textual Representations via Multi-task Language Modelling](https://mlsanity.com/paper/2301.12586/) (2023)
- [MolXPT: Wrapping Molecules with Text for Generative Pre-training](https://mlsanity.com/paper/2305.10688/) (2023)
- [MolFM: A Multimodal Molecular Foundation Model](https://mlsanity.com/paper/2307.09484/) (2023)
- [L+M-24: Building a Dataset for Language + Molecules @ ACL 2024](https://mlsanity.com/paper/2403.00791/) (2024)
- [Balancing Enhancement, Harmlessness, and General Capabilities: Enhancing Conversational LLMs with Direct RLHF](https://mlsanity.com/paper/2403.02513/) (2024)

## Built on by (most cited first, 3 of 3)

- [A Survey of Large Language Models for Text-Guided Molecular Discovery: from Molecule Generation to Optimization](https://mlsanity.com/paper/2505.16094/) (2025)
- [Round-trip Reinforcement Learning: Self-Consistent Training for Better Chemical LLMs](https://mlsanity.com/paper/2510.01527/) (2025)
- [Less for More: Enhanced Feedback-aligned Mixed LLMs for Molecule Caption Generation and Fine-Grained NLI Evaluation](https://mlsanity.com/paper/2405.13984/) (2024)

## Abstract (arXiv)

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown significant promise in this endeavour. However, challenges persist in effectively addressing training efficacy and the out-of-distribution problem, particularly as existing approaches rely on larger models and datasets. In this context, we focus on machine language-molecule translation and deploy a novel training approach called contrastive preference optimisation, which avoids generating translations that are merely adequate but not perfect. To ensure generalisability and mitigate memorisation effects, we conduct experiments using only 10% of the data. Our results demonstrate that our models achieve up to a 32% improvement compared to counterpart models. Finally, we introduce a fine-grained, domain-agnostic evaluation method to assess hallucination in LLMs and promote responsible use.