@inproceedings{ren-etal-2026-caml,
title = "{CAML}: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation",
author = "Ren, Xuanbai and
Tan, Luoda and
Liu, Pei and
Ma, Tengfei and
Fu, Xiangzheng and
Wang, Longyue and
Liu, Yiping and
Zeng, Xiangxiang",
editor = "Liakata, Maria and
Moreira, Viviane P. and
Zhang, Jiajun and
Jurgens, David",
booktitle = "Proceedings of the 64th Annual Meeting of the {A}ssociation for {C}omputational {L}inguistics (Volume 1: Long Papers)",
month = jul,
year = "2026",
address = "San Diego, California, United States",
publisher = "Association for Computational Linguistics",
url = "https://aclanthology.org/2026.acl-long.896/",
pages = "19578--19594",
ISBN = "979-8-89176-390-6",
abstract = "Transfer learning has demonstrated efficacy in single-property constraint molecular generation. However, real-world drug discovery demands molecules to satisfy multiple property constraints. Existing paradigms often struggle with this challenge due to catastrophic forgetting or gradient conflicts. To address this, we propose a conflict-aware molecular language model merging framework (CAML). CAML generates multiple constraints molecular as a cooperative game among property-specific fine-tune models (expert models). Specifically, we formulate a Stability-Aware Covariance Matrix Adaptation Evolution Strategy (SACMA-ES) to dynamically optimize the fusion strategy. This algorithm searches for a Nash-equilibrium{--}like solution that minimizes conflicts among properties by exploring the optimal combination of the importance of the task parameter (intrinsic scale) and relative fusion weights of each expert (fusion coefficient), yielding a multi-constraint molecular property generation model without revisiting the training data. Extensive experiments demonstrate that CAML achieves state-of-the-art performance in complex multi-constraint scenarios. Our results validate that this training-free paradigm offers a robust and efficient solution for resolving intrinsic property conflicts in de novo molecular design."
}<?xml version="1.0" encoding="UTF-8"?>
<modsCollection xmlns="http://www.loc.gov/mods/v3">
<mods ID="ren-etal-2026-caml">
<titleInfo>
<title>CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation</title>
</titleInfo>
<name type="personal">
<namePart type="given">Xuanbai</namePart>
<namePart type="family">Ren</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Luoda</namePart>
<namePart type="family">Tan</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Pei</namePart>
<namePart type="family">Liu</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Tengfei</namePart>
<namePart type="family">Ma</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Xiangzheng</namePart>
<namePart type="family">Fu</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Longyue</namePart>
<namePart type="family">Wang</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Yiping</namePart>
<namePart type="family">Liu</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Xiangxiang</namePart>
<namePart type="family">Zeng</namePart>
<role>
<roleTerm authority="marcrelator" type="text">author</roleTerm>
</role>
</name>
<originInfo>
<dateIssued>2026-07</dateIssued>
</originInfo>
<typeOfResource>text</typeOfResource>
<relatedItem type="host">
<titleInfo>
<title>Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers)</title>
</titleInfo>
<name type="personal">
<namePart type="given">Maria</namePart>
<namePart type="family">Liakata</namePart>
<role>
<roleTerm authority="marcrelator" type="text">editor</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Viviane</namePart>
<namePart type="given">P</namePart>
<namePart type="family">Moreira</namePart>
<role>
<roleTerm authority="marcrelator" type="text">editor</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">Jiajun</namePart>
<namePart type="family">Zhang</namePart>
<role>
<roleTerm authority="marcrelator" type="text">editor</roleTerm>
</role>
</name>
<name type="personal">
<namePart type="given">David</namePart>
<namePart type="family">Jurgens</namePart>
<role>
<roleTerm authority="marcrelator" type="text">editor</roleTerm>
</role>
</name>
<originInfo>
<publisher>Association for Computational Linguistics</publisher>
<place>
<placeTerm type="text">San Diego, California, United States</placeTerm>
</place>
</originInfo>
<genre authority="marcgt">conference publication</genre>
<identifier type="isbn">979-8-89176-390-6</identifier>
</relatedItem>
<abstract>Transfer learning has demonstrated efficacy in single-property constraint molecular generation. However, real-world drug discovery demands molecules to satisfy multiple property constraints. Existing paradigms often struggle with this challenge due to catastrophic forgetting or gradient conflicts. To address this, we propose a conflict-aware molecular language model merging framework (CAML). CAML generates multiple constraints molecular as a cooperative game among property-specific fine-tune models (expert models). Specifically, we formulate a Stability-Aware Covariance Matrix Adaptation Evolution Strategy (SACMA-ES) to dynamically optimize the fusion strategy. This algorithm searches for a Nash-equilibrium–like solution that minimizes conflicts among properties by exploring the optimal combination of the importance of the task parameter (intrinsic scale) and relative fusion weights of each expert (fusion coefficient), yielding a multi-constraint molecular property generation model without revisiting the training data. Extensive experiments demonstrate that CAML achieves state-of-the-art performance in complex multi-constraint scenarios. Our results validate that this training-free paradigm offers a robust and efficient solution for resolving intrinsic property conflicts in de novo molecular design.</abstract>
<identifier type="citekey">ren-etal-2026-caml</identifier>
<location>
<url>https://aclanthology.org/2026.acl-long.896/</url>
</location>
<part>
<date>2026-07</date>
<extent unit="page">
<start>19578</start>
<end>19594</end>
</extent>
</part>
</mods>
</modsCollection>
%0 Conference Proceedings
%T CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation
%A Ren, Xuanbai
%A Tan, Luoda
%A Liu, Pei
%A Ma, Tengfei
%A Fu, Xiangzheng
%A Wang, Longyue
%A Liu, Yiping
%A Zeng, Xiangxiang
%Y Liakata, Maria
%Y Moreira, Viviane P.
%Y Zhang, Jiajun
%Y Jurgens, David
%S Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers)
%D 2026
%8 July
%I Association for Computational Linguistics
%C San Diego, California, United States
%@ 979-8-89176-390-6
%F ren-etal-2026-caml
%X Transfer learning has demonstrated efficacy in single-property constraint molecular generation. However, real-world drug discovery demands molecules to satisfy multiple property constraints. Existing paradigms often struggle with this challenge due to catastrophic forgetting or gradient conflicts. To address this, we propose a conflict-aware molecular language model merging framework (CAML). CAML generates multiple constraints molecular as a cooperative game among property-specific fine-tune models (expert models). Specifically, we formulate a Stability-Aware Covariance Matrix Adaptation Evolution Strategy (SACMA-ES) to dynamically optimize the fusion strategy. This algorithm searches for a Nash-equilibrium–like solution that minimizes conflicts among properties by exploring the optimal combination of the importance of the task parameter (intrinsic scale) and relative fusion weights of each expert (fusion coefficient), yielding a multi-constraint molecular property generation model without revisiting the training data. Extensive experiments demonstrate that CAML achieves state-of-the-art performance in complex multi-constraint scenarios. Our results validate that this training-free paradigm offers a robust and efficient solution for resolving intrinsic property conflicts in de novo molecular design.
%U https://aclanthology.org/2026.acl-long.896/
%P 19578-19594
Markdown (Informal)
[CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation](https://aclanthology.org/2026.acl-long.896/) (Ren et al., ACL 2026)
ACL
- Xuanbai Ren, Luoda Tan, Pei Liu, Tengfei Ma, Xiangzheng Fu, Longyue Wang, Yiping Liu, and Xiangxiang Zeng. 2026. CAML: A Conflict-Aware Molecular Language Model Merging Framework for Multi-Constraint Molecular Generation. In Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers), pages 19578–19594, San Diego, California, United States. Association for Computational Linguistics.