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 Inductive Learning










AssayMatch: Learning to Select Data for Molecular Activity Models

arXiv.org Artificial Intelligence

The performance of machine learning models in drug discovery is highly dependent on the quality and consistency of the underlying training data. Due to limitations in dataset sizes, many models are trained by aggregating bioactivity data from diverse sources, including public databases such as ChEMBL. However, this approach often introduces significant noise due to variability in experimental protocols. We introduce AssayMatch, a framework for data selection that builds smaller, more homogenous training sets attuned to the test set of interest. AssayMatch leverages data attribution methods to quantify the contribution of each training assay to model performance. These attribution scores are used to finetune language embeddings of text-based assay descriptions to capture not just semantic similarity, but also the compatibility between assays. Unlike existing data attribution methods, our approach enables data selection for a test set with unknown labels, mirroring real-world drug discovery campaigns where the activities of candidate molecules are not known in advance. At test time, embeddings finetuned with AssayMatch are used to rank all available training data. We demonstrate that models trained on data selected by AssayMatch are able to surpass the performance of the model trained on the complete dataset, highlighting its ability to effectively filter out harmful or noisy experiments. We perform experiments on two common machine learning architectures and see increased prediction capability over a strong language-only baseline for 9/12 model-target pairs. AssayMatch provides a data-driven mechanism to curate higher-quality datasets, reducing noise from incompatible experiments and improving the predictive power and data efficiency of models for drug discovery. AssayMatch is available at https://github.com/Ozymandias314/AssayMatch.


Arg-LLaDA: Argument Summarization via Large Language Diffusion Models and Sufficiency-Aware Refinement

arXiv.org Artificial Intelligence

Argument summarization aims to generate concise, structured representations of complex, multi-perspective debates. While recent work has advanced the identification and clustering of argumentative components, the generation stage remains underexplored. Existing approaches typically rely on single-pass generation, offering limited support for factual correction or structural refinement. To address this gap, we introduce Arg-LLaDA, a novel large language diffusion framework that iteratively improves summaries via sufficiency-guided remasking and regeneration. Our method combines a flexible masking controller with a sufficiency-checking module to identify and revise unsupported, redundant, or incomplete spans, yielding more faithful, concise, and coherent outputs. Empirical results on two benchmark datasets demonstrate that Arg-LLaDA surpasses state-of-the-art baselines in 7 out of 10 automatic evaluation metrics. In addition, human evaluations reveal substantial improvements across core dimensions, coverage, faithfulness, and conciseness, validating the effectiveness of our iterative, sufficiency-aware generation strategy.