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新论文 · v1arXiv:2611.09880

ZeoBench:面向三维沸石表示的自监督学习基准

ZeoBench: A Benchmark for Self-Supervised Learning on 3D Zeolite Representations

Aaron Sun, Yachan Liu, Ping Yang, Peng Bai, Subhransu Maji

AI 速读 基于摘要

作者提出 ZeoBench 基准,在低数据条件下系统比较多种三维沸石表示学习策略,并在六个吸附性质预测任务上评估。

cs.CV

查看原文摘要

Zeolites are an important class of porous crystalline materials with broad applications in gas storage, separations, and catalysis. Although hundreds of thousands of experimentally realized and hypothetical zeolite structures are known, identifying materials optimized for a target application remains challenging because property labels are expensive to obtain and available only for limited structure-molecule pairs. While prior work has demonstrated that 3D neural representations can predict zeolite properties effectively, it remains unclear which representation-learning strategies are most effective in the low-data regime relevant to materials discovery. We present ZeoBench, a benchmark for self-supervised learning on dense 3D representations of all-silica zeolites, and evaluate the resulting features on six existing downstream adsorption-property prediction tasks, across a range of training set sizes. Our study compares self-supervised 3D pretraining on volumetric zeolite data, adaptations of image-pretrained 2D ConvNets and vision transformers to 3D via multiview and channel-inflation strategies, and 3D ConvNets pretrained on out-of-domain volumetric datasets, alongside hand-crafted descriptors and supervised baselines. Using our pretraining and evaluation framework, we find self-supervised 3D representations outperform existing methods and achieve state-of-the-art performance across both in-domain label regimes and for the unseen domain of metal organic frameworks. Learned representations consistently outperform hand-crafted descriptors, and convolutional architectures are generally more effective than vision transformers in this setting. These results establish ZeoBench as a practical benchmark for 3D representation learning in zeolites and provide guidance for data-limited adsorption property prediction.

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.1129ACL Anthology · ACL 2026

Lingua-Graph: A Unified Representation of Cross-Task Common Substructures for Analytic Language Processing

Mingming Sun Beijing Institute of Mathematical Sciences and Applications, Runze Jiang, Zhu Zhangchenxi, Minlong Peng Baidu, Yunfeng Cai

原文摘要

Structural understanding of natural language requires explicit recovery of internal meaning structures (entities, facts, nested relations), yet current structural-analytic tasks are fragmented by inconsistent task requirements across datasets. We investigate the problem of robust cross-task structural understanding under heterogeneous requirements across structural-analytic tasks and outline a perspective called Analytic NLP in which tasks can be reformulated into a representation-then-decision paradigm. In this paper, we suggest a solution for the representation layer, called Lingua-Graph, which explicitly captures entities, facts, and relations. By representing predictions as explicit graphs with labeled nodes and edges, Lingua-Graph also improves interpretability, enabling transparent inspection and error analysis of intermediate meaning structures. We construct a labeled Lingua-Graph dataset and train a baseline parser. Experiments show that Lingua-Graph provides substantially higher entity-structure hostability than alternative representations on average, and OpenIE systems based on Lingua-Graph achieve superior performance on three benchmarks, demonstrating that better intermediate structures translate into downstream gains. The data, code and the trained model are publicly released at https://github.com/rudaoshi/Lingua.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.1393ACL Anthology · ACL 2026

Why Supervised Fine-Tuning Fails to Learn: A Systematic Study of Incomplete Learning in Large Language Models

Chao Xue, Yao Wang, Mengqiao Liu, Di Liang, Xingsheng Han, Peiyang Liu, Xianjie Wu Beijing Information Science & Technology University, Chenyao Lu Tencent AI Lab 等 14 位作者

原文摘要

Supervised Fine-Tuning (SFT) is the standard approach for adapting large language models (LLMs) to downstream tasks. However, we observe a persistent failure mode: even after convergence, models often fail to correctly reproduce a subset of their own supervised training data. We refer to this behavior as the Incomplete Learning Phenomenon (ILP). This paper presents the first systematic study of ILP in LLM fine-tuning. We formalize ILP as post-training failure to internalize supervised instances and demonstrate its prevalence across multiple model families, domains, and datasets. Through controlled analyses, we identify five recurrent sources of incomplete learning: (1) missing prerequisite knowledge in the pre-trained model, (2) conflicts between SFT supervision and pre-training knowledge, (3) internal inconsistencies within SFT data, (4) left-side forgetting during sequential fine-tuning, and (5) insufficient optimization for rare or complex patterns. We introduce a diagnostic-first framework that maps unlearned samples to these causes using observable training and inference signals, and study several targeted mitigation strategies as causal interventions. Experiments on Qwen, LLaMA, and OLMo2 show that incomplete learning is widespread and heterogeneous, and that improvements in aggregate metrics can mask persistent unlearned subsets. The findings highlight the need for fine-grained diagnosis of what supervised fine-tuning fails to learn, and why.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表

首次观测 · 记录 #1ACL Anthology · ACL 2026:acl:2026.acl-long.1516ACL Anthology · ACL 2026

Parameter Importance is Not Static: Evolving Parameter Isolation for Supervised Fine-Tuning

Zekai Lin University of Glasgow, Chao Xue, Di Liang, Xingsheng Han, Peiyang Liu, Xianjie Wu Beijing Information Science & Technology University, Lei Jiang Tencent AI Lab, Yu Lu 等 11 位作者

原文摘要

Supervised Fine-Tuning (SFT) of large language models often suffers from task interference and catastrophic forgetting. Recent approaches alleviate this issue by isolating task-critical parameters during training. However, these methods represent a static solution to a dynamic problem, assuming that parameter importance remains fixed once identified. In this work, we empirically demonstrate that parameter importance exhibits temporal drift over the course of training. To address this, we propose Evolving Parameter Isolation (EPI), a fine-tuning framework that adapts isolation decisions based on online estimates of parameter importance. Instead of freezing a fixed subset of parameters, EPI periodically updates isolation masks using gradient-based signals, enabling the model to protect emerging task-critical parameters while releasing outdated ones to recover plasticity. Experiments on diverse multi-task benchmarks demonstrate that EPI consistently reduces interference and forgetting compared to static isolation and standard fine-tuning, while improving overall generalization. Our analysis highlights the necessity of synchronizing isolation mechanisms with the evolving dynamics of learning diverse abilities.

cs.CL

Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表