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Kisung Moon

Publications and source records attributed to Kisung Moon.

2 recordsLinked to original sources

Attention-Path Fragility as an Uncertainty Signal in Large Language Models

We propose that a model's uncertainty about a token is reflected not only in the breadth of its output distribution but also in whether a confident prediction is \emph{fragile} under perturbation of its attention pathways. We instantiate this as ASMI (Attention-Subnetwork Mutual Information), a training-free estimator that masks attention heads and measures the BALD mutual information among the resulting subnetworks, with a semantic-agreement kernel to discount surface-form disagreement. The signal is not a restatement of output confidence: on grounded QA an out-of-fold test shows it adds error-predictive information beyond single-pass confidence and entropy, concentrated in \emph{confident-but-fragile} predictions, where acting on it roughly halves the retained error of a confidence filter. The distinctness is regime-graded, so ASMI predicts its own domain of applicability, strong where answers are routed through provided context and bounded by design where they are recalled from parametric knowledge. Sem-ASMI reads the signal from a single greedy response, without the stochastic generations the strongest baselines require, and ties or beats Semantic Entropy on ten of the twelve grounded benchmark-backbone settings. Across the same twelve settings, the best ASMI variant, typically the adaptive one reusing the ten samples already drawn for the baselines, ties or leads the strongest baseline in eight, significantly in three under a paired test. On parametric QA all variants revert to or below the zero-cost MSP baseline, exactly as predicted, and the estimates are near-deterministic across reruns. A head-level analysis shows that what tracks this boundary is not the presence of head-level fragility but whether that fragility couples to errors.

cs.CL

3D Graph Contrastive Learning for Molecular Property Prediction

Self-supervised learning (SSL) is a method that learns the data representation by utilizing supervision inherent in the data. This learning method is in the spotlight in the drug field, lacking annotated data due to time-consuming and expensive experiments. SSL using enormous unlabeled data has shown excellent performance for molecular property prediction, but a few issues exist. (1) Existing SSL models are large-scale; there is a limitation to implementing SSL where the computing resource is insufficient. (2) In most cases, they do not utilize 3D structural information for molecular representation learning. The activity of a drug is closely related to the structure of the drug molecule. Nevertheless, most current models do not use 3D information or use it partially. (3) Previous models that apply contrastive learning to molecules use the augmentation of permuting atoms and bonds. Therefore, molecules having different characteristics can be in the same positive samples. We propose a novel contrastive learning framework, small-scale 3D Graph Contrastive Learning (3DGCL) for molecular property prediction, to solve the above problems. 3DGCL learns the molecular representation by reflecting the molecule's structure through the pre-training process that does not change the semantics of the drug. Using only 1,128 samples for pre-train data and 1 million model parameters, we achieved the state-of-the-art or comparable performance in four regression benchmark datasets. Extensive experiments demonstrate that 3D structural information based on chemical knowledge is essential to molecular representation learning for property prediction.

q-bio.BM