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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.

Click-Through Rate (CTR) prediction has become an essential task in digital industries, such as digital advertising or online shopping. Many deep learning-based methods have been implemented and have become state-of-the-art models in the domain. To further improve the performance of CTR models, Knowledge Distillation based approaches have been widely used. However, most of the current CTR prediction models do not have much complex architectures, so it's hard to call one of them 'cumbersome' and the other one 'tiny'. On the other hand, the performance gap is also not very large between complex and simple models. So, distilling knowledge from one model to the other could not be worth the effort. Under these considerations, Mutual Learning could be a better approach, since all the models could be improved mutually. In this paper, we showed how useful the mutual learning algorithm could be when it is between equals. In our experiments on the Criteo and Avazu datasets, the mutual learning algorithm improved the performance of the model by up to 0.66% relative improvement.

Federated Knowledge Graph Embedding (FKGE) has recently garnered considerable interest due to its capacity to extract expressive representations from distributed knowledge graphs, while concurrently safeguarding the privacy of individual clients. Existing FKGE methods typically harness the arithmetic mean of entity embeddings from all clients as the global supplementary knowledge, and learn a replica of global consensus entities embeddings for each client. However, these methods usually neglect the inherent semantic disparities among distinct clients. This oversight not only results in the globally shared complementary knowledge being inundated with too much noise when tailored to a specific client, but also instigates a discrepancy between local and global optimization objectives. Consequently, the quality of the learned embeddings is compromised. To address this, we propose Personalized Federated knowledge graph Embedding with client-wise relation Graph (PFedEG), a novel approach that employs a client-wise relation graph to learn personalized embeddings by discerning the semantic relevance of embeddings from other clients. Specifically, PFedEG learns personalized supplementary knowledge for each client by amalgamating entity embedding from its neighboring clients based on their "affinity" on the client-wise relation graph. Each client then conducts personalized embedding learning based on its local triples and personalized supplementary knowledge. We conduct extensive experiments on four benchmark datasets to evaluate our method against state-of-the-art models and results demonstrate the superiority of our method.

Vehicular edge computing (VEC) is an emerging technology that enables vehicles to perform high-intensity tasks by executing tasks locally or offloading them to nearby edge devices. However, obstacles such as buildings may degrade the communications and incur communication interruptions, and thus the vehicle may not meet the requirement for task offloading. Reconfigurable intelligent surfaces (RIS) is introduced to support vehicle communication and provide an alternative communication path. The system performance can be improved by flexibly adjusting the phase-shift of the RIS. For RIS-assisted VEC system where tasks arrive randomly, we design a control scheme that considers offloading power, local power allocation and phase-shift optimization. To solve this non-convex problem, we propose a new deep reinforcement learning (DRL) framework that employs modified multi-agent deep deterministic policy gradient (MADDPG) approach to optimize the power allocation for vehicle users (VUs) and block coordinate descent (BCD) algorithm to optimize the phase-shift of the RIS. Simulation results show that our proposed scheme outperforms the centralized deep deterministic policy gradient (DDPG) scheme and random scheme.

Reconfigurable Intelligent Surface (RIS) is a pivotal technology in communication, offering an alternative path that significantly enhances the link quality in wireless communication environments. In this paper, we propose a RIS-assisted internet of vehicles (IoV) network, considering the vehicle-to-everything (V2X) communication method. In addition, in order to improve the timeliness of vehicle-to-infrastructure (V2I) links and the stability of vehicle-to-vehicle (V2V) links, we introduce the age of information (AoI) model and the payload transmission probability model. Therefore, with the objective of minimizing the AoI of V2I links and prioritizing transmission of V2V links payload, we construct this optimization problem as an Markov decision process (MDP) problem in which the BS serves as an agent to allocate resources and control phase-shift for the vehicles using the soft actor-critic (SAC) algorithm, which gradually converges and maintains a high stability. A AoI-aware joint vehicular resource allocation and RIS phase-shift control scheme based on SAC algorithm is proposed and simulation results show that its convergence speed, cumulative reward, AoI performance, and payload transmission probability outperforms those of proximal policy optimization (PPO), deep deterministic policy gradient (DDPG), twin delayed deep deterministic policy gradient (TD3) and stochastic algorithms.

Machine unlearning is an emerging technology that has come to attract widespread attention. A number of factors, including regulations and laws, privacy, and usability concerns, have resulted in this need to allow a trained model to forget some of its training data. Existing studies of machine unlearning mainly focus on unlearning requests that forget a cluster of instances or all instances from one class. While these approaches are effective in removing instances, they do not scale to scenarios where partial targets within an instance need to be forgotten. For example, one would like to only unlearn a person from all instances that simultaneously contain the person and other targets. Directly migrating instance-level unlearning to target-level unlearning will reduce the performance of the model after the unlearning process, or fail to erase information completely. To address these concerns, we have proposed a more effective and efficient unlearning scheme that focuses on removing partial targets from the model, which we name "target unlearning". Specifically, we first construct an essential graph data structure to describe the relationships between all important parameters that are selected based on the model explanation method. After that, we simultaneously filter parameters that are also important for the remaining targets and use the pruning-based unlearning method, which is a simple but effective solution to remove information about the target that needs to be forgotten. Experiments with different training models on various datasets demonstrate the effectiveness of the proposed approach.

Holographic MIMO (HMIMO) is being increasingly recognized as a key enabling technology for 6G wireless systems through the deployment of an extremely large number of antennas within a compact space to fully exploit the potentials of the electromagnetic (EM) channel. Nevertheless, the benefits of HMIMO systems cannot be fully unleashed without an efficient means to estimate the high-dimensional channel, whose distribution becomes increasingly complicated due to the accessibility of the near-field region. In this paper, we address the fundamental challenge of designing a low-complexity Bayes-optimal channel estimator in near-field HMIMO systems operating in unknown EM environments. The core idea is to estimate the HMIMO channels solely based on the Stein's score function of the received pilot signals and an estimated noise level, without relying on priors or supervision that is not feasible in practical deployment. A neural network is trained with the unsupervised denoising score matching objective to learn the parameterized score function. Meanwhile, a principal component analysis (PCA)-based algorithm is proposed to estimate the noise level leveraging the low-rank near-field spatial correlation. Building upon these techniques, we develop a Bayes-optimal score-based channel estimator for fully-digital HMIMO transceivers in a closed form. The optimal score-based estimator is also extended to hybrid analog-digital HMIMO systems by incorporating it into a low-complexity message passing algorithm. The (quasi-) Bayes-optimality of the proposed estimators is validated both in theory and by extensive simulation results. In addition to optimality, it is shown that our proposal is robust to various mismatches and can quickly adapt to dynamic EM environments in an online manner thanks to its unsupervised nature, demonstrating its potential in real-world deployment.

The Resource Description Framework (RDF) is a fundamental technology in the Semantic Web, enabling the representation and interchange of structured data. However, RDF lacks the capability to express negated statements in a generic way. As a result, exchanging negative information on a Web scale is thus far restricted to specific cases and predefined statements. The ability to negate (virtually) any RDF statement allows for a comprehensive way to refute, deny or otherwise invalidate claims on a Web scale. Via an intermediate step of a diagrammatic approach to logical expressions called Peirce graphs, we introduce RDF Surfaces, an extension of RDF that incorporates the concept of classic negation, known from first-order logic. Overall, RDF Surfaces provides an abstract, visual approach to negation within the Semantic Web, offering a more general and widely applicable approach than previous attempts at incorporating negation. Aside from a (traditional) programmatic syntax, RDF Surfaces can also be represented visually by means of diagrams inspired by Peirce graphs. We demonstrate negation via RDF Surfaces and how to reason upon it in illustrative use cases drawn from the domains of academic publishing and eHealth. We hope this vision paper attracts new implementers and opens the discussion to its formal specification.

Harnessing the power of human-annotated data through Supervised Fine-Tuning (SFT) is pivotal for advancing Large Language Models (LLMs). In this paper, we delve into the prospect of growing a strong LLM out of a weak one without the need for acquiring additional human-annotated data. We propose a new fine-tuning method called Self-Play fIne-tuNing (SPIN), which starts from a supervised fine-tuned model. At the heart of SPIN lies a self-play mechanism, where the LLM refines its capability by playing against instances of itself. More specifically, the LLM generates its own training data from its previous iterations, refining its policy by discerning these self-generated responses from those obtained from human-annotated data. Our method progressively elevates the LLM from a nascent model to a formidable one, unlocking the full potential of human-annotated demonstration data for SFT. Theoretically, we prove that the global optimum to the training objective function of our method is achieved only when the LLM policy aligns with the target data distribution. Empirically, we evaluate our method on several benchmark datasets including the HuggingFace Open LLM Leaderboard, MT-Bench, and datasets from Big-Bench. Our results show that SPIN can significantly improve the LLM's performance across a variety of benchmarks and even outperform models trained through direct preference optimization (DPO) supplemented with extra GPT-4 preference data. This sheds light on the promise of self-play, enabling the achievement of human-level performance in LLMs without the need for expert opponents. Codes are available at //github.com/uclaml/SPIN.

The development of unmanned aerial vehicles (UAVs) has been gaining momentum in recent years owing to technological advances and a significant reduction in their cost. UAV technology can be used in a wide range of domains, including communication, agriculture, security, and transportation. It may be useful to group the UAVs into clusters/flocks in certain domains, and various challenges associated with UAV usage can be alleviated by clustering. Several computational challenges arise in UAV flock management, which can be solved by using machine learning (ML) methods. In this survey, we describe the basic terms relating to UAVS and modern ML methods, and we provide an overview of related tutorials and surveys. We subsequently consider the different challenges that appear in UAV flocks. For each issue, we survey several machine learning-based methods that have been suggested in the literature to handle the associated challenges. Thereafter, we describe various open issues in which ML can be applied to solve the different challenges of flocks, and we suggest means of using ML methods for this purpose. This comprehensive review may be useful for both researchers and developers in providing a wide view of various aspects of state-of-the-art ML technologies that are applicable to flock management.