Xiang Gao

Xiang Gao, Weihao Gao, Wenzhi Xiao et al.

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks, motivating the use of large-scale dataset for other relevant tasks. We propose to pretrain neural networks on a dataset of 86 millions of molecules with atom charges and 3D geometries as inputs and molecular energies as labels. Experiments show that, compared to training from scratch, fine-tuning the pretrained model can significantly improve the performance for seven molecular property prediction tasks and two force field tasks. We also demonstrate that the learned representations from the pretrained model contain adequate information about molecular structures, by showing that linear probing of the representations can predict many molecular information including atom types, interatomic distances, class of molecular scaffolds, and existence of molecular fragments. Our results show that supervised pretraining is a promising research direction in molecular modeling

Nafis Sadeq, Xin Xu, Zhouhang Xie et al.

Language models rely on semantic priors to perform in-context learning, which leads to poor performance on tasks involving inductive reasoning. Instruction-tuning methods based on imitation learning can superficially enhance the in-context learning performance of language models, but they often fail to improve the model's understanding of the underlying rules that connect inputs and outputs in few-shot demonstrations. We propose ReDis, a reasoning distillation technique designed to improve the inductive reasoning capabilities of language models. Through a careful combination of data augmentation, filtering, supervised fine-tuning, and alignment, ReDis achieves significant performance improvements across a diverse range of tasks, including 1D-ARC, List Function, ACRE, and MiniSCAN. Experiments on three language model backbones show that ReDis outperforms equivalent few-shot prompting baselines across all tasks and even surpasses the teacher model, GPT-4o, in some cases. ReDis, based on the LLaMA-3 backbone, achieves relative improvements of 23.2%, 2.8%, and 66.6% over GPT-4o on 1D-ARC, ACRE, and MiniSCAN, respectively, within a similar hypothesis search space. The code, dataset, and model checkpoints will be made available at https://github.com/NafisSadeq/reasoning-distillation.git.

Nafis Sadeq, Zhouhang Xie, Byungkyu Kang et al.

Role-playing has wide-ranging applications in customer support, embodied agents, and computational social science. The influence of parametric world knowledge of large language models (LLMs) often causes role-playing characters to act out of character and to hallucinate about things outside the scope of their knowledge. In this work, we focus on the evaluation and mitigation of hallucination in fictional character role-play. We introduce a dataset with over 2,000 characters and 72,000 interviews, including 18,000 adversarial questions. We propose RoleFact, a role-playing method that mitigates hallucination by modulating the influence of parametric knowledge using a pre-calibrated confidence threshold. Experiments show that the proposed method improves the factual precision of generated responses by 18% for adversarial questions with a 44% reduction in temporal hallucination for time-sensitive interviews. The code and the dataset are available at https://github.com/NafisSadeq/rolefact.git.

Xiang Gao, Jiaxin Zhang, Lalla Mouatadid et al.

In recent years, large language models (LLMs) have become increasingly prevalent, offering remarkable text generation capabilities. However, a pressing challenge is their tendency to make confidently wrong predictions, highlighting the critical need for uncertainty quantification (UQ) in LLMs. While previous works have mainly focused on addressing aleatoric uncertainty, the full spectrum of uncertainties, including epistemic, remains inadequately explored. Motivated by this gap, we introduce a novel UQ method, sampling with perturbation for UQ (SPUQ), designed to tackle both aleatoric and epistemic uncertainties. The method entails generating a set of perturbations for LLM inputs, sampling outputs for each perturbation, and incorporating an aggregation module that generalizes the sampling uncertainty approach for text generation tasks. Through extensive experiments on various datasets, we investigated different perturbation and aggregation techniques. Our findings show a substantial improvement in model uncertainty calibration, with a reduction in Expected Calibration Error (ECE) by 50\% on average. Our findings suggest that our proposed UQ method offers promising steps toward enhancing the reliability and trustworthiness of LLMs.

Xiang Gao, Yuqi Zhang

Recent style transfer problems are still largely dominated by Generative Adversarial Network (GAN) from the perspective of cross-domain image-to-image (I2I) translation, where the pivotal issue is to learn and transfer target-domain style patterns onto source-domain content images. This paper handles the problem of translating real pictures into traditional Chinese ink-wash paintings, i.e., Chinese ink-wash painting style transfer. Though a wide range of I2I models tackle this problem, a notable challenge is that the content details of the source image could be easily erased or corrupted due to the transfer of ink-wash style elements. To remedy this issue, we propose to incorporate saliency detection into the unpaired I2I framework to regularize image content, where the detected saliency map is utilized from two aspects: (\romannumeral1) we propose saliency IOU (SIOU) loss to explicitly regularize object content structure by enforcing saliency consistency before and after image stylization; (\romannumeral2) we propose saliency adaptive normalization (SANorm) which implicitly enhances object structure integrity of the generated paintings by dynamically injecting image saliency information into the generator to guide stylization process. Besides, we also propose saliency attended discriminator which harnesses image saliency information to focus generative adversarial attention onto the drawn objects, contributing to generating more vivid and delicate brush strokes and ink-wash textures. Extensive qualitative and quantitative experiments demonstrate superiority of our approach over related advanced image stylization methods in both GAN and diffusion model paradigms.

Xiang Gao, Kai Lu

The Segment Anything Model (SAM), originally built on a 2D Vision Transformer (ViT), excels at capturing global patterns in 2D natural images but struggles with 3D medical imaging modalities like CT and MRI. These modalities require capturing spatial information in volumetric space for tasks such as organ segmentation and tumor quantification. To address this challenge, we introduce RefSAM3D, which adapts SAM for 3D medical imaging by incorporating a 3D image adapter and cross-modal reference prompt generation. Our approach modifies the visual encoder to handle 3D inputs and enhances the mask decoder for direct 3D mask generation. We also integrate textual prompts to improve segmentation accuracy and consistency in complex anatomical scenarios. By employing a hierarchical attention mechanism, our model effectively captures and integrates information across different scales. Extensive evaluations on multiple medical imaging datasets demonstrate the superior performance of RefSAM3D over state-of-the-art methods. Our contributions advance the application of SAM in accurately segmenting complex anatomical structures in medical imaging.