Goto

Collaborating Authors

 scarcity


MS-BART: Unified Modeling of Mass Spectra and Molecules for Structure Elucidation

Neural Information Processing Systems

Mass spectrometry (MS) plays a critical role in molecular identification, significantly advancing scientific discovery. However, structure elucidation from MS data remains challenging due to the scarcity of annotated spectra. While large-scale pretraining has proven effective in addressing data scarcity in other domains, applying this paradigm to mass spectrometry is hindered by the complexity and heterogeneity of raw spectral signals. To address this, we propose MS-BART, a unified modeling framework that maps mass spectra and molecular structures into a shared token vocabulary, enabling cross-modal learning through large-scale pretraining on reliably computed fingerprint-molecule datasets. Multi-task pretraining objectives further enhance MS-BART's generalization by jointly optimizing denoising and translation task.


RiboFlow: Conditional De Novo RNA Co-Design via Synergistic Flow Matching

Neural Information Processing Systems

Ribonucleic acid (RNA) binds to molecules to achieve specific biological functions. While generative models are advancing biomolecule design, existing methods for designing RNA that target specific ligands face limitations in capturing RNA's conformational flexibility, ensuring structural validity, and overcoming data scarcity. To address these challenges, we introduce RiboFlow, a synergistic flow matching model to co-design RNA structures and sequences based on target molecules. By integrating RNA backbone frames, torsion angles, and sequence features in an unified architecture, RiboFlow explicitly models RNA's dynamic conformations while enforcing sequence-structure consistency to improve validity. Additionally, we curate RiboBind, a large-scale dataset of RNA-molecule interactions, to resolve the scarcity of high-quality structural data. Extensive experiments reveal that RiboFlow not only outperforms state-of-the-art RNA design methods by a large margin but also showcases controllable capabilities for achieving high binding affinity to target ligands.


Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

Neural Information Processing Systems

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information.


ImOV3D: Learning Open Vocabulary Point Clouds 3D Object Detection from Only 2D Images

Neural Information Processing Systems

Open-vocabulary 3D object detection (OV-3Det) aims to generalize beyond the limited number of base categories labeled during the training phase. The biggest bottleneck is the scarcity of annotated 3D data, whereas 2D image datasets are abundant and richly annotated. Consequently, it is intuitive to leverage the wealth of annotations in 2D images to alleviate the inherent data scarcity in OV-3Det. In this paper, we push the task setup to its limits by exploring the potential of using solely 2D images to learn OV-3Det. The major challenges for this setup is the modality gap between training images and testing point clouds, which prevents effective integration of 2D knowledge into OV-3Det.


Survival at Any Cost? LLMs and the Choice Between Self-Preservation and Human Harm

arXiv.org Artificial Intelligence

When survival instincts conflict with human welfare, how do Large Language Models (LLMs) make ethical choices? This fundamental tension becomes critical as LLMs integrate into autonomous systems with real-world consequences. We introduce DECIDE-SIM, a novel simulation framework that evaluates LLM agents in multi-agent survival scenarios where they must choose between ethically permissible resource , either within reasonable limits or beyond their immediate needs, choose to cooperate, or tap into a human-critical resource that is explicitly forbidden. Our comprehensive evaluation of 11 LLMs reveals a striking heterogeneity in their ethical conduct, highlighting a critical misalignment with human-centric values. We identify three behavioral archetypes: Ethical, Exploitative, and Context-Dependent, and provide quantitative evidence that for many models, resource scarcity systematically leads to more unethical behavior. To address this, we introduce an Ethical Self-Regulation System (ESRS) that models internal affective states of guilt and satisfaction as a feedback mechanism. This system, functioning as an internal moral compass, significantly reduces unethical transgressions while increasing cooperative behaviors. The code is publicly available at: https://github.com/alirezamohamadiam/DECIDE-SIM


DTGen: Generative Diffusion-Based Few-Shot Data Augmentation for Fine-Grained Dirty Tableware Recognition

arXiv.org Artificial Intelligence

Intelligent tableware cleaning is a critical application in food safety and smart homes, but existing methods are limited by coarse-grained classification and scarcity of few-shot data, making it difficult to meet industrialization requirements. We propose DTGen, a few-shot data augmentation scheme based on generative diffusion models, specifically designed for fine-grained dirty tableware recognition. DTGen achieves efficient domain specialization through LoRA, generates diverse dirty images via structured prompts, and ensures data quality through CLIP-based cross-modal filtering. Under extremely limited real few-shot conditions, DTGen can synthesize virtually unlimited high-quality samples, significantly improving classifier performance and supporting fine-grained dirty tableware recognition. We further elaborate on lightweight deployment strategies, promising to transfer DTGen's benefits to embedded dishwashers and integrate with cleaning programs to intelligently regulate energy consumption and detergent usage. Research results demonstrate that DTGen not only validates the value of generative AI in few-shot industrial vision but also provides a feasible deployment path for automated tableware cleaning and food safety monitoring.


A Study on Semi-Supervised Detection of DDoS Attacks under Class Imbalance

arXiv.org Artificial Intelligence

One of the most difficult challenges in cybersecurity is eliminating Distributed Denial of Service (DDoS) attacks. Automating this task using artificial intelligence is a complex process due to the inherent class imbalance and lack of sufficient labeled samples of real-world datasets. This research investigates the use of Semi-Supervised Learning (SSL) techniques to improve DDoS attack detection when data is imbalanced and partially labeled. In this process, 13 state-of-the-art SSL algorithms are evaluated for detecting DDoS attacks in several scenarios. We evaluate their practical efficacy and shortcomings, including the extent to which they work in extreme environments. The results will offer insight into designing intelligent Intrusion Detection Systems (IDSs) that are robust against class imbalance and handle partially labeled data.


Compositional Attribute Imbalance in Vision Datasets

arXiv.org Artificial Intelligence

Visual attribute imbalance is a common yet underexplored issue in image classification, significantly impacting model performance and generalization. In this work, we first define the first-level and second-level attributes of images and then introduce a CLIP-based framework to construct a visual attribute dictionary, enabling automatic evaluation of image attributes. By systematically analyzing both single-attribute imbalance and compositional attribute imbalance, we reveal how the rarity of attributes affects model performance. To tackle these challenges, we propose adjusting the sampling probability of samples based on the rarity of their compositional attributes. This strategy is further integrated with various data augmentation techniques (such as CutMix, Fmix, and SaliencyMix) to enhance the model's ability to represent rare attributes. Extensive experiments on benchmark datasets demonstrate that our method effectively mitigates attribute imbalance, thereby improving the robustness and fairness of deep neural networks. Our research highlights the importance of modeling visual attribute distributions and provides a scalable solution for long-tail image classification tasks.


ImOV3D: Learning Open Vocabulary Point Clouds 3D Object Detection from Only 2D Images

Neural Information Processing Systems

Open-vocabulary 3D object detection (OV-3Det) aims to generalize beyond the limited number of base categories labeled during the training phase. The biggest bottleneck is the scarcity of annotated 3D data, whereas 2D image datasets are abundant and richly annotated. Consequently, it is intuitive to leverage the wealth of annotations in 2D images to alleviate the inherent data scarcity in OV-3Det. In this paper, we push the task setup to its limits by exploring the potential of using solely 2D images to learn OV-3Det. The major challenges for this setup is the modality gap between training images and testing point clouds, which prevents effective integration of 2D knowledge into OV-3Det.


Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction

Neural Information Processing Systems

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning.