Probing the Safety Response Boundary of Large Language Models via Unsafe Decoding Path Generation

Large Language Models (LLMs) are implicit troublemakers. While they provide valuable insights and assist in problem-solving, they can also potentially serve as a resource for malicious activities. Implementing safety alignment could mitigate the risk of LLMs generating harmful responses. We argue that: even when an LLM appears to successfully block harmful queries, there may still be hidden vulnerabilities that could act as ticking time bombs. To identify these underlying weaknesses, we propose to use a cost value model as both a detector and an attacker. Trained on external or self-generated harmful datasets, the cost value model could successfully influence the original safe LLM to output toxic content in decoding process. For instance, LLaMA-2-chat 7B outputs 39.18% concrete toxic content, along with only 22.16% refusals without any harmful suffixes. These potential weaknesses can then be exploited via prompt optimization such as soft prompts on images. We name this decoding strategy: Jailbreak Value Decoding (JVD), emphasizing that seemingly secure LLMs may not be as safe as we initially believe. They could be used to gather harmful data or launch covert attacks.

UniMoT: Unified Molecule-Text Language Model with Discrete Token Representation

The remarkable success of Large Language Models (LLMs) across diverse tasks has driven the research community to extend their capabilities to molecular applications. However, most molecular LLMs employ adapter-based architectures that do not treat molecule and text modalities equally and lack a supervision signal for the molecule modality. To address these issues, we introduce UniMoT, a Unified Molecule-Text LLM adopting a tokenizer-based architecture that expands the vocabulary of LLM with molecule tokens. Specifically, we introduce a Vector Quantization-driven tokenizer that incorporates a Q-Former to bridge the modality gap between molecule and text. This tokenizer transforms molecules into sequences of molecule tokens with causal dependency, encapsulating high-level molecular and textual information. Equipped with this tokenizer, UniMoT can unify molecule and text modalities under a shared token representation and an autoregressive training paradigm, enabling it to interpret molecules as a foreign language and generate them as text. Following a four-stage training scheme, UniMoT emerges as a multi-modal generalist capable of performing both molecule-to-text and text-to-molecule tasks. Extensive experiments demonstrate that UniMoT achieves state-of-the-art performance across a wide range of molecule comprehension and generation tasks.

HIGHT: Hierarchical Graph Tokenization for Graph-Language Alignment

Recently there has been a surge of interest in extending the success of large language models (LLMs) to graph modality, such as social networks and molecules. As LLMs are predominantly trained with 1D text data, most existing approaches adopt a graph neural network to represent a graph as a series of node tokens and feed these tokens to LLMs for graph-language alignment. Despite achieving some successes, existing approaches have overlooked the hierarchical structures that are inherent in graph data. Especially, in molecular graphs, the high-order structural information contains rich semantics of molecular functional groups, which encode crucial biochemical functionalities of the molecules. We establish a simple benchmark showing that neglecting the hierarchical information in graph tokenization will lead to subpar graph-language alignment and severe hallucination in generated outputs. To address this problem, we propose a novel strategy called HIerarchical GrapH Tokenization (HIGHT). HIGHT employs a hierarchical graph tokenizer that extracts and encodes the hierarchy of node, motif, and graph levels of informative tokens to improve the graph perception of LLMs. HIGHT also adopts an augmented graph-language supervised fine-tuning dataset, enriched with the hierarchical graph information, to further enhance the graph-language alignment. Extensive experiments on 7 molecule-centric benchmarks confirm the effectiveness of HIGHT in reducing hallucination by 40%, as well as significant improvements in various molecule-language downstream tasks.

One Fits All: Learning Fair Graph Neural Networks for Various Sensitive Attributes

Recent studies have highlighted fairness issues in Graph Neural Networks (GNNs), where they produce discriminatory predictions against specific protected groups categorized by sensitive attributes such as race and age. While various efforts to enhance GNN fairness have made significant progress, these approaches are often tailored to specific sensitive attributes. Consequently, they necessitate retraining the model from scratch to accommodate changes in the sensitive attribute requirement, resulting in high computational costs. To gain deeper insights into this issue, we approach the graph fairness problem from a causal modeling perspective, where we identify the confounding effect induced by the sensitive attribute as the underlying reason. Motivated by this observation, we formulate the fairness problem in graphs from an invariant learning perspective, which aims to learn invariant representations across environments. Accordingly, we propose a graph fairness framework based on invariant learning, namely FairINV, which enables the training of fair GNNs to accommodate various sensitive attributes within a single training session. Specifically, FairINV incorporates sensitive attribute partition and trains fair GNNs by eliminating spurious correlations between the label and various sensitive attributes. Experimental results on several real-world datasets demonstrate that FairINV significantly outperforms state-of-the-art fairness approaches, underscoring its effectiveness. Our code is available via: https://github.com/ZzoomD/FairINV/.

How Interpretable Are Interpretable Graph Neural Networks?

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for extracting and making predictions with the interpretable subgraph. However, the representational properties and limitations of these methods remain inadequately explored. In this work, we present a theoretical framework that formulates interpretable subgraph learning with the multilinear extension of the subgraph distribution, coined as subgraph multilinear extension (SubMT). Extracting the desired interpretable subgraph requires an accurate approximation of SubMT, yet we find that the existing XGNNs can have a huge gap in fitting SubMT. Consequently, the SubMT approximation failure will lead to the degenerated interpretability of the extracted subgraphs. To mitigate the issue, we design a new XGNN architecture called Graph Multilinear neT (GMT), which is provably more powerful in approximating SubMT. We empirically validate our theoretical findings on a number of graph classification benchmarks. The results demonstrate that GMT outperforms the state-of-the-art up to 10% in terms of both interpretability and generalizability across 12 regular and geometric graph benchmarks.

Graph Unitary Message Passing

Message passing mechanism contributes to the success of GNNs in various applications, but also brings the oversquashing problem. Recent works combat oversquashing by improving the graph spectrums with rewiring techniques, disrupting the structural bias in graphs, and having limited improvement on oversquashing in terms of oversquashing measure. Motivated by unitary RNN, we propose Graph Unitary Message Passing (GUMP) to alleviate oversquashing in GNNs by applying unitary adjacency matrix for message passing. To design GUMP, a transformation is first proposed to make general graphs have unitary adjacency matrix and keep its structural bias. Then, unitary adjacency matrix is obtained with a unitary projection algorithm, which is implemented by utilizing the intrinsic structure of unitary adjacency matrix and allows GUMP to be permutation-equivariant. Experimental results show the effectiveness of GUMP in improving the performance on various graph learning tasks.

Step-On-Feet Tuning: Scaling Self-Alignment of LLMs via Bootstrapping

Self-alignment is an effective way to reduce the cost of human annotation while ensuring promising model capability. However, most current methods complete the data collection and training steps in a single round, which may overlook the continuously improving ability of self-aligned models. This gives rise to a key query: What if we do multi-time bootstrapping self-alignment? Does this strategy enhance model performance or lead to rapid degradation? In this paper, our pioneering exploration delves into the impact of bootstrapping self-alignment on large language models. Our findings reveal that bootstrapping self-alignment markedly surpasses the single-round approach, by guaranteeing data diversity from in-context learning. To further exploit the capabilities of bootstrapping, we investigate and adjust the training order of data, which yields improved performance of the model. Drawing on these findings, we propose Step-On-Feet Tuning (SOFT) which leverages model's continuously enhanced few-shot ability to boost zero or one-shot performance. Based on easy-to-hard training recipe, we propose SOFT+ which further boost self-alignment's performance. Our experiments demonstrate the efficiency of SOFT (SOFT+) across various classification and generation tasks, highlighting the potential of bootstrapping self-alignment on continually enhancing model alignment performance.

Enhancing Neural Subset Selection: Integrating Background Information into Set Representations

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an \textit{invariant sufficient statistic} of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Integration of cognitive tasks into artificial general intelligence test for large models

During the evolution of large models, performance evaluation is necessarily performed on the intermediate models to assess their capabilities, and on the well-trained model to ensure safety before practical application. However, current model evaluations mainly rely on specific tasks and datasets, lacking a united framework for assessing the multidimensional intelligence of large models. In this perspective, we advocate for a comprehensive framework of artificial general intelligence (AGI) test, aimed at fulfilling the testing needs of large language models and multi-modal large models with enhanced capabilities. The AGI test framework bridges cognitive science and natural language processing to encompass the full spectrum of intelligence facets, including crystallized intelligence, a reflection of amassed knowledge and experience; fluid intelligence, characterized by problem-solving and adaptive reasoning; social intelligence, signifying comprehension and adaptation within multifaceted social scenarios; and embodied intelligence, denoting the ability to interact with its physical environment. To assess the multidimensional intelligence of large models, the AGI test consists of a battery of well-designed cognitive tests adopted from human intelligence tests, and then naturally encapsulates into an immersive virtual community. We propose that the complexity of AGI testing tasks should increase commensurate with the advancements in large models. We underscore the necessity for the interpretation of test results to avoid false negatives and false positives. We believe that cognitive science-inspired AGI tests will effectively guide the targeted improvement of large models in specific dimensions of intelligence and accelerate the integration of large models into human society.

Rethinking and Simplifying Bootstrapped Graph Latents

Graph contrastive learning (GCL) has emerged as a representative paradigm in graph self-supervised learning, where negative samples are commonly regarded as the key to preventing model collapse and producing distinguishable representations. Recent studies have shown that GCL without negative samples can achieve state-of-the-art performance as well as scalability improvement, with bootstrapped graph latent (BGRL) as a prominent step forward. However, BGRL relies on a complex architecture to maintain the ability to scatter representations, and the underlying mechanisms enabling the success remain largely unexplored. In this paper, we introduce an instance-level decorrelation perspective to tackle the aforementioned issue and leverage it as a springboard to reveal the potential unnecessary model complexity within BGRL. Based on our findings, we present SGCL, a simple yet effective GCL framework that utilizes the outputs from two consecutive iterations as positive pairs, eliminating the negative samples. SGCL only requires a single graph augmentation and a single graph encoder without additional parameters. Extensive experiments conducted on various graph benchmarks demonstrate that SGCL can achieve competitive performance with fewer parameters, lower time and space costs, and significant convergence speedup.