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Sunghwan Choi

Publications and source records attributed to Sunghwan Choi.

3 recordsLinked to original sources

Can MLLMs Reason About Visual Persuasion? Evaluating the Efficacy and Faithfulness of Reasoning

Despite strong performance of Multimodal Large Language Models (MLLMs) on multimodal tasks, predicting whether and why an image is persuasive remains challenging. We first show that prompting MLLMs to reason before prediction does not consistently help, and can even reduce persuasiveness prediction performance, suggesting that naively generated rationales are unreliable signals for this task. Yet, no established methodology exists for training MLLMs to reason about visual persuasion or evaluating whether their rationales faithfully support their decisions. To address this gap, we show empirically and theoretically that diverse teacher-generated rationales, when used for supervised fine-tuning, improve visual persuasiveness prediction. We further introduce a three-dimensional faithfulness evaluation framework covering rationale-to-decision consistency, rationale-to-image groundedness, and rationale-to-decision sensitivity. Applying this framework shows that prediction performance alone does not guarantee faithful rationales, while rationale-to-decision sensitivity is most aligned with human rationale preferences. These findings motivate faithfulness-aware training objectives and scalable rationale supervision for visual persuasiveness evaluation. Our code and dataset will be made publicly available.

cs.CV

A community-powered search of machine learning strategy space to find NMR property prediction models

The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML strategies to a particular domain, it can be difficult to assess in advance what strategy to adopt within a vast space of possibilities. Here we outline the results of an online community-powered effort to swarm search the space of ML strategies and develop algorithms for predicting atomic-pairwise nuclear magnetic resonance (NMR) properties in molecules. Using an open-source dataset, we worked with Kaggle to design and host a 3-month competition which received 47,800 ML model predictions from 2,700 teams in 84 countries. Within 3 weeks, the Kaggle community produced models with comparable accuracy to our best previously published "in-house" efforts. A meta-ensemble model constructed as a linear combination of the top predictions has a prediction accuracy which exceeds that of any individual model, 7-19x better than our previous state-of-the-art. The results highlight the potential of transformer architectures for predicting quantum mechanical (QM) molecular properties.

physics.comp-ph

Importance of local exact exchange potential in hybrid functionals for accurate excited states

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective potential (OEP) method and compare its distinct features with conventional nonlocal ones from the Hartree-Fock (HF) exchange operator. Both are formally exact for ground states and thus show similar accuracy for atomization energies and reaction barrier heights. For excited states, the local version yields virtual orbitals with N-electron character, while those of the nonlocal version have mixed characters between N- and (N+1)-electron orbitals. As a result, the orbital energy gaps from the former well approximate excitation energies with a small mean absolute error (MAE = 0.40 eV) for the Caricato benchmark set. The correction from time-dependent density functional theory with a simple local density approximation kernel further improves its accuracy by incorporating multi-configurational effects, resulting in the total MAE of 0.27 eV that outperforms conventional functionals except for MN15.

physics.chem-ph