Generative Flow Networks (GFlowNets or GFNs) are probabilistic models predicated on Markov flows, and they employ specific amortization algorithms to learn stochastic policies that generate compositional substances including biomolecules, chemical materials, etc. With a strong ability to generate high-performance biochemical molecules, GFNs accelerate the discovery of scientific substances, effectively overcoming the time-consuming, labor-intensive, and costly shortcomings of conventional material discovery methods. However, previous studies rarely focus on accumulating exploratory experience by adjusting generative structures, which leads to disorientation in complex sampling spaces. Efforts to address this issue, such as LS-GFN, are limited to local greedy searches and lack broader global adjustments. This paper introduces a novel variant of GFNs, the Dynamic Backtracking GFN (DB-GFN), which improves the adaptability of decision-making steps through a reward-based dynamic backtracking mechanism. DB-GFN allows backtracking during the network construction process according to the current state's reward value, thereby correcting disadvantageous decisions and exploring alternative pathways during the exploration process. When applied to generative tasks involving biochemical molecules and genetic material sequences, DB-GFN outperforms GFN models such as LS-GFN and GTB, as well as traditional reinforcement learning methods, in sample quality, sample exploration quantity, and training convergence speed. Additionally, owing to its orthogonal nature, DB-GFN shows great potential in future improvements of GFNs, and it can be integrated with other strategies to achieve higher search performance.
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Networking：IFIP International Conferences on Networking。
Explanation：國際網絡會議。
Publisher：IFIP。
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Structure-Based Drug Design (SBDD) focuses on generating valid ligands that strongly and specifically bind to a designated protein pocket. Several methods use machine learning for SBDD to generate these ligands in 3D space, conditioned on the structure of a desired protein pocket. Recently, diffusion models have shown success here by modeling the underlying distributions of atomic positions and types. While these methods are effective in considering the structural details of the protein pocket, they often fail to explicitly consider the binding affinity. Binding affinity characterizes how tightly the ligand binds to the protein pocket, and is measured by the change in free energy associated with the binding process. It is one of the most crucial metrics for benchmarking the effectiveness of the interaction between a ligand and protein pocket. To address this, we propose BADGER: Binding Affinity Diffusion Guidance with Enhanced Refinement. BADGER is a general guidance method to steer the diffusion sampling process towards improved protein-ligand binding, allowing us to adjust the distribution of the binding affinity between ligands and proteins. Our method is enabled by using a neural network (NN) to model the energy function, which is commonly approximated by AutoDock Vina (ADV). ADV's energy function is non-differentiable, and estimates the affinity based on the interactions between a ligand and target protein receptor. By using a NN as a differentiable energy function proxy, we utilize the gradient of our learned energy function as a guidance method on top of any trained diffusion model. We show that our method improves the binding affinity of generated ligands to their protein receptors by up to 60\%, significantly surpassing previous machine learning methods. We also show that our guidance method is flexible and can be easily applied to other diffusion-based SBDD frameworks.
Relation extraction (RE) involves identifying the relations between entities from underlying content. RE serves as the foundation for many natural language processing (NLP) and information retrieval applications, such as knowledge graph completion and question answering. In recent years, deep neural networks have dominated the field of RE and made noticeable progress. Subsequently, the large pre-trained language models have taken the state-of-the-art RE to a new level. This survey provides a comprehensive review of existing deep learning techniques for RE. First, we introduce RE resources, including datasets and evaluation metrics. Second, we propose a new taxonomy to categorize existing works from three perspectives, i.e., text representation, context encoding, and triplet prediction. Third, we discuss several important challenges faced by RE and summarize potential techniques to tackle these challenges. Finally, we outline some promising future directions and prospects in this field. This survey is expected to facilitate researchers' collaborative efforts to address the challenges of real-world RE systems.
Despite their great success across various multimodal tasks, Large Vision-Language Models (LVLMs) are facing a prevalent problem with object hallucinations, where the generated textual responses are inconsistent with ground-truth objects in the given image. This paper investigates various LVLMs and pinpoints attention deficiency toward discriminative local image features as one root cause of object hallucinations. Specifically, LVLMs predominantly attend to prompt-independent global image features, while failing to capture prompt-relevant local features, consequently undermining the visual grounding capacity of LVLMs and leading to hallucinations. To this end, we propose Assembly of Global and Local Attention (AGLA), a training-free and plug-and-play approach that mitigates object hallucinations by exploring an ensemble of global features for response generation and local features for visual discrimination simultaneously. Our approach exhibits an image-prompt matching scheme that captures prompt-relevant local features from images, leading to an augmented view of the input image where prompt-relevant content is reserved while irrelevant distractions are masked. With the augmented view, a calibrated decoding distribution can be derived by integrating generative global features from the original image and discriminative local features from the augmented image. Extensive experiments show that AGLA consistently mitigates object hallucinations and enhances general perception capability for LVLMs across various discriminative and generative benchmarks. Our code will be released at //github.com/Lackel/AGLA.
Structured Natural Language Processing (XNLP) is an important subset of NLP that entails understanding the underlying semantic or syntactic structure of texts, which serves as a foundational component for many downstream applications. Despite certain recent efforts to explore universal solutions for specific categories of XNLP tasks, a comprehensive and effective approach for unifying all XNLP tasks long remains underdeveloped. In the meanwhile, while XNLP demonstration systems are vital for researchers exploring various XNLP tasks, existing platforms can be limited to, e.g., supporting few XNLP tasks, lacking interactivity and universalness. To this end, we propose an advanced XNLP demonstration platform, where we propose leveraging LLM to achieve universal XNLP, with one model for all with high generalizability. Overall, our system advances in multiple aspects, including universal XNLP modeling, high performance, interpretability, scalability, and interactivity, providing a unified platform for exploring diverse XNLP tasks in the community. XNLP is online: //xnlp.haofei.vip
Self-supervised (SSL) models have shown great performance in various downstream tasks. However, they are typically developed for limited languages, and may encounter new languages in real-world. Developing a SSL model for each new language is costly. Thus, it is vital to figure out how to efficiently adapt existed SSL models to a new language without impairing its original abilities. We propose adaptation methods which integrate LoRA to existed SSL models to extend new language. We also develop preservation strategies which include data combination and re-clustering to retain abilities on existed languages. Applied to mHuBERT, we investigate their effectiveness on speech re-synthesis task. Experiments show that our adaptation methods enable mHuBERT to be applied to a new language (Mandarin) with MOS value increased about 1.6 and the relative value of WER reduced up to 61.72%. Also, our preservation strategies ensure that the performance on both existed and new languages remains intact.
Graph Neural Networks(GNNs) are vulnerable to adversarial attack that cause performance degradation by adding small perturbations to the graph. Gradient-based attacks are one of the most commonly used methods and have achieved good performance in many attack scenarios. However, current gradient attacks face the problems of easy to fall into local optima and poor attack invisibility. Specifically, most gradient attacks use greedy strategies to generate perturbations, which tend to fall into local optima leading to underperformance of the attack. In addition, many attacks only consider the effectiveness of the attack and ignore the invisibility of the attack, making the attacks easily exposed leading to failure. To address the above problems, this paper proposes an attack on GNNs, called AGSOA, which consists of an average gradient calculation and a structre optimization module. In the average gradient calculation module, we compute the average of the gradient information over all moments to guide the attack to generate perturbed edges, which stabilizes the direction of the attack update and gets rid of undesirable local maxima. In the structure optimization module, we calculate the similarity and homogeneity of the target node's with other nodes to adjust the graph structure so as to improve the invisibility and transferability of the attack. Extensive experiments on three commonly used datasets show that AGSOA improves the misclassification rate by 2$\%$-8$\%$ compared to other state-of-the-art models.
Large Language Models (LLMs) have become increasingly capable of handling diverse tasks with the aid of well-crafted prompts and integration of external tools, but as task complexity rises, the workflow involving LLMs can be complicated and thus challenging to implement and maintain. To address this challenge, we propose APPL, A Prompt Programming Language that acts as a bridge between computer programs and LLMs, allowing seamless embedding of prompts into Python functions, and vice versa. APPL provides an intuitive and Python-native syntax, an efficient parallelized runtime with asynchronous semantics, and a tracing module supporting effective failure diagnosis and replaying without extra costs. We demonstrate that APPL programs are intuitive, concise, and efficient through three representative scenarios: Chain-of-Thought with self-consistency (CoT-SC), ReAct tool use agent, and multi-agent chat. Experiments on three parallelizable workflows further show that APPL can effectively parallelize independent LLM calls, with a significant speedup ratio that almost matches the estimation.
Vision Language Models (VLMs) such as CLIP are powerful models; however they can exhibit unwanted biases, making them less safe when deployed directly in applications such as text-to-image, text-to-video retrievals, reverse search, or classification tasks. In this work, we propose a novel framework to generate synthetic counterfactual images to create a diverse and balanced dataset that can be used to fine-tune CLIP. Given a set of diverse synthetic base images from text-to-image models, we leverage off-the-shelf segmentation and inpainting models to place humans with diverse visual appearances in context. We show that CLIP trained on such datasets learns to disentangle the human appearance from the context of an image, i.e., what makes a doctor is not correlated to the person's visual appearance, like skin color or body type, but to the context, such as background, the attire they are wearing, or the objects they are holding. We demonstrate that our fine-tuned CLIP model, $CF_\alpha$, improves key fairness metrics such as MaxSkew, MinSkew, and NDKL by 40-66\% for image retrieval tasks, while still achieving similar levels of performance in downstream tasks. We show that, by design, our model retains maximal compatibility with the original CLIP models, and can be easily controlled to support different accuracy versus fairness trade-offs in a plug-n-play fashion.
Large Language Models (LLMs) have achieved significant progress across various fields and have exhibited strong potential in evolutionary computation, such as generating new solutions and automating algorithm design. Surrogate-assisted selection is a core step in evolutionary algorithms to solve expensive optimization problems by reducing the number of real evaluations. Traditionally, this has relied on conventional machine learning methods, leveraging historical evaluated evaluations to predict the performance of new solutions. In this work, we propose a novel surrogate model based purely on LLM inference capabilities, eliminating the need for training. Specifically, we formulate model-assisted selection as a classification and regression problem, utilizing LLMs to directly evaluate the quality of new solutions based on historical data. This involves predicting whether a solution is good or bad, or approximating its value. This approach is then integrated into evolutionary algorithms, termed LLM-assisted EA (LAEA). Detailed experiments compared the visualization results of 2D data from 9 mainstream LLMs, as well as their performance on optimization problems. The experimental results demonstrate that LLMs have significant potential as surrogate models in evolutionary computation, achieving performance comparable to traditional surrogate models only using inference. This work offers new insights into the application of LLMs in evolutionary computation. Code is available at: //github.com/hhyqhh/LAEA.git
Knowledge Graph Embedding (KGE) aims to learn representations for entities and relations. Most KGE models have gained great success, especially on extrapolation scenarios. Specifically, given an unseen triple (h, r, t), a trained model can still correctly predict t from (h, r, ?), or h from (?, r, t), such extrapolation ability is impressive. However, most existing KGE works focus on the design of delicate triple modeling function, which mainly tells us how to measure the plausibility of observed triples, but offers limited explanation of why the methods can extrapolate to unseen data, and what are the important factors to help KGE extrapolate. Therefore in this work, we attempt to study the KGE extrapolation of two problems: 1. How does KGE extrapolate to unseen data? 2. How to design the KGE model with better extrapolation ability? For the problem 1, we first discuss the impact factors for extrapolation and from relation, entity and triple level respectively, propose three Semantic Evidences (SEs), which can be observed from train set and provide important semantic information for extrapolation. Then we verify the effectiveness of SEs through extensive experiments on several typical KGE methods. For the problem 2, to make better use of the three levels of SE, we propose a novel GNN-based KGE model, called Semantic Evidence aware Graph Neural Network (SE-GNN). In SE-GNN, each level of SE is modeled explicitly by the corresponding neighbor pattern, and merged sufficiently by the multi-layer aggregation, which contributes to obtaining more extrapolative knowledge representation. Finally, through extensive experiments on FB15k-237 and WN18RR datasets, we show that SE-GNN achieves state-of-the-art performance on Knowledge Graph Completion task and performs a better extrapolation ability.
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