Predicting the ground-state 3D molecular conformations from 2D molecular graphs is critical in computational chemistry due to its profound impact on molecular properties. Deep learning (DL) approaches have recently emerged as promising alternatives to computationally-heavy classical methods such as density functional theory (DFT). However, we discover that existing DL methods inadequately model inter-atomic forces, particularly for non-bonded atomic pairs, due to their naive usage of bonds and pairwise distances. Consequently, significant prediction errors occur for atoms with low degree (i.e., low coordination numbers) whose conformations are primarily influenced by non-bonded interactions. To address this, we propose REBIND, a novel framework that rewires molecular graphs by adding edges based on the Lennard-Jones potential to capture non-bonded interactions for low-degree atoms. Experimental results demonstrate that REBIND significantly outperforms state-of-the-art methods across various molecular sizes, achieving up to a 20\% reduction in prediction error.

With the commercialization of large language models (LLMs), weight-activation quantization has emerged to compress and accelerate LLMs, achieving high throughput while reducing inference costs. However, existing post-training quantization (PTQ) techniques for quantizing weights and activations of LLMs still suffer from non-negligible accuracy drops, especially on massive multitask language understanding. To address this issue, we propose Low-Rank Quantization (LRQ) $-$ a simple yet effective post-training weight quantization method for LLMs that reconstructs the outputs of an intermediate Transformer block by leveraging low-rank weight-scaling matrices, replacing the conventional full weight-scaling matrices that entail as many learnable scales as their associated weights. Thanks to parameter sharing via low-rank structure, LRQ only needs to learn significantly fewer parameters while enabling the individual scaling of weights, thus boosting the generalization capability of quantized LLMs. We show the superiority of LRQ over prior LLM PTQ works under (i) $8$-bit weight and per-tensor activation quantization, (ii) $4$-bit weight and $8$-bit per-token activation quantization, and (iii) low-bit weight-only quantization schemes. Our code is available at \url{https://github.com/onliwad101/FlexRound_LRQ} to inspire LLM researchers and engineers.

In real-world applications, tabular data often suffer from distribution shifts due to their widespread and abundant nature, leading to erroneous predictions of pre-trained machine learning models. However, addressing such distribution shifts in the tabular domain has been relatively underexplored due to unique challenges such as varying attributes and dataset sizes, as well as the limited representation learning capabilities of deep learning models for tabular data. Particularly, with the recent promising paradigm of test-time adaptation (TTA), where we adapt the off-the-shelf model to the unlabeled target domain during the inference phase without accessing the source domain, we observe that directly adopting commonly used TTA methods from other domains often leads to model collapse. We systematically explore challenges in tabular data test-time adaptation, including skewed entropy, complex latent space decision boundaries, confidence calibration issues with both overconfident and under-confident, and model bias towards source label distributions along with class imbalances. Based on these insights, we introduce AdapTable, a novel tabular test-time adaptation method that directly modifies output probabilities by estimating target label distributions and adjusting initial probabilities based on calibrated uncertainty. Extensive experiments on both natural distribution shifts and synthetic corruptions demonstrate the adaptation efficacy of the proposed method.

Recent advancements in large language models (LLMs) have raised concerns about inference costs, increasing the need for research into model compression. While knowledge distillation (KD) is a prominent method for this, research on KD for generative language models like LLMs is relatively sparse, and the approach of distilling student-friendly knowledge, which has shown promising performance in KD for classification models, remains unexplored in generative language models. To explore this approach, we propose PromptKD, a simple yet effective method that utilizes prompt tuning - for the first time in KD - to enable generative language models to transfer student-friendly knowledge. Unlike previous works in classification that require fine-tuning the entire teacher model for extracting student-friendly knowledge, PromptKD achieves similar effects by adding a small number of prompt tokens and tuning only the prompt with student guidance. Extensive experiments on instruction-following datasets show that PromptKD achieves state-of-the-art performance while adding only 0.0007% of the teacher's parameters as prompts. Further analysis suggests that distilling student-friendly knowledge alleviates exposure bias effectively throughout the entire training process, leading to performance enhancements.

Neural Radiance Fields (NeRF) have shown remarkable performance in learning 3D scenes. However, NeRF exhibits vulnerability when confronted with distractors in the training images -- unexpected objects are present only within specific views, such as moving entities like pedestrians or birds. Excluding distractors during dataset construction is a straightforward solution, but without prior knowledge of their types and quantities, it becomes prohibitively expensive. In this paper, we propose PruNeRF, a segment-centric dataset pruning framework via 3D spatial consistency, that effectively identifies and prunes the distractors. We first examine existing metrics for measuring pixel-wise distraction and introduce Influence Functions for more accurate measurements. Then, we assess 3D spatial consistency using a depth-based reprojection technique to obtain 3D-aware distraction. Furthermore, we incorporate segmentation for pixel-to-segment refinement, enabling more precise identification. Our experiments on benchmark datasets demonstrate that PruNeRF consistently outperforms state-of-the-art methods in robustness against distractors.

Recent advancements in text-attributed graphs (TAGs) have significantly improved the quality of node features by using the textual modeling capabilities of language models. Despite this success, utilizing text attributes to enhance the predefined graph structure remains largely unexplored. Our extensive analysis reveals that conventional edges on TAGs, treated as a single relation (e.g., hyperlinks) in previous literature, actually encompass mixed semantics (e.g., "advised by" and "participates in"). This simplification hinders the representation learning process of Graph Neural Networks (GNNs) on downstream tasks, even when integrated with advanced node features. In contrast, we discover that decomposing these edges into distinct semantic relations significantly enhances the performance of GNNs. Despite this, manually identifying and labeling of edges to corresponding semantic relations is labor-intensive, often requiring domain expertise. To this end, we introduce RoSE (Relation-oriented Semantic Edge-decomposition), a novel framework that leverages the capability of Large Language Models (LLMs) to decompose the graph structure by analyzing raw text attributes - in a fully automated manner. RoSE operates in two stages: (1) identifying meaningful relations using an LLM-based generator and discriminator, and (2) categorizing each edge into corresponding relations by analyzing textual contents associated with connected nodes via an LLM-based decomposer. Extensive experiments demonstrate that our model-agnostic framework significantly enhances node classification performance across various datasets, with improvements of up to 16% on the Wisconsin dataset.

4D medical images, which represent 3D images with temporal information, are crucial in clinical practice for capturing dynamic changes and monitoring long-term disease progression. However, acquiring 4D medical images poses challenges due to factors such as radiation exposure and imaging duration, necessitating a balance between achieving high temporal resolution and minimizing adverse effects. Given these circumstances, not only is data acquisition challenging, but increasing the frame rate for each dataset also proves difficult. To address this challenge, this paper proposes a simple yet effective Unsupervised Volumetric Interpolation framework, UVI-Net. This framework facilitates temporal interpolation without the need for any intermediate frames, distinguishing it from the majority of other existing unsupervised methods. Experiments on benchmark datasets demonstrate significant improvements across diverse evaluation metrics compared to unsupervised and supervised baselines. Remarkably, our approach achieves this superior performance even when trained with a dataset as small as one, highlighting its exceptional robustness and efficiency in scenarios with sparse supervision. This positions UVI-Net as a compelling alternative for 4D medical imaging, particularly in settings where data availability is limited. The source code is available at https://github.com/jungeun122333/UVI-Net.

Since the pioneering work on the lottery ticket hypothesis for graph neural networks (GNNs) was proposed in Chen et al. (2021), the study on finding graph lottery tickets (GLT) has become one of the pivotal focus in the GNN community, inspiring researchers to discover sparser GLT while achieving comparable performance to original dense networks. In parallel, the graph structure has gained substantial attention as a crucial factor in GNN training dynamics, also elucidated by several recent studies. Despite this, contemporary studies on GLT, in general, have not fully exploited inherent pathways in the graph structure and identified tickets in an iterative manner, which is time-consuming and inefficient. To address these limitations, we introduce TEDDY, a one-shot edge sparsification framework that leverages structural information by incorporating edge-degree information. Following edge sparsification, we encourage the parameter sparsity during training via simple projected gradient descent on the $\ell_0$ ball. Given the target sparsity levels for both the graph structure and the model parameters, our TEDDY facilitates efficient and rapid realization of GLT within a single training. Remarkably, our experimental results demonstrate that TEDDY significantly surpasses conventional iterative approaches in generalization, even when conducting one-shot sparsification that solely utilizes graph structures, without taking node features into account.

Understanding point clouds captured from the real-world is challenging due to shifts in data distribution caused by varying object scales, sensor angles, and self-occlusion. Prior works have addressed this issue by combining recent learning principles such as self-supervised learning, self-training, and adversarial training, which leads to significant computational overhead.Toward succinct yet powerful domain adaptation for point clouds, we revisit the unique challenges of point cloud data under domain shift scenarios and discover the importance of the global geometry of source data and trends of target pseudo-labels biased to the source label distribution. Motivated by our observations, we propose an adapter-guided domain adaptation method, PC-Adapter, that preserves the global shape information of the source domain using an attention-based adapter, while learning the local characteristics of the target domain via another adapter equipped with graph convolution. Additionally, we propose a novel pseudo-labeling strategy resilient to the classifier bias by adjusting confidence scores using their class-wise confidence distributions to consider relative confidences. Our method demonstrates superiority over baselines on various domain shift settings in benchmark datasets - PointDA, GraspNetPC, and PointSegDA.

Generating a voice from a face image is crucial for developing virtual humans capable of interacting using their unique voices, without relying on pre-recorded human speech. In this paper, we propose Face-StyleSpeech, a zero-shot Text-To-Speech (TTS) synthesis model that generates natural speech conditioned on a face image rather than reference speech. We hypothesize that learning both speaker identity and prosody from a face image poses a significant challenge. To address the issue, our TTS model incorporates both a face encoder and a prosody encoder. The prosody encoder is specifically designed to model prosodic features that are not captured only with a face image, allowing the face encoder to focus solely on capturing the speaker identity from the face image. Experimental results demonstrate that Face-StyleSpeech effectively generates more natural speech from a face image than baselines, even for the face images the model has not trained. Samples are at our demo page https://face-stylespeech.github.io.