Molecular docking that predicts the bound structures of small molecules (ligands) to their protein targets, plays a vital role in drug discovery. However, existing docking methods often face limitations: they either overlook crucial structural changes by assuming protein rigidity or suffer from low computational efficiency due to their reliance on generative models for structure sampling. To address these challenges, we propose FABFlex, a fast and accurate regression-based multi-task learning model designed for realistic blind flexible docking scenarios, where proteins exhibit flexibility and binding pocket sites are unknown (blind). Specifically, FABFlex's architecture comprises three specialized modules working in concert: (1) A pocket prediction module that identifies potential binding sites, addressing the challenges inherent in blind docking scenarios. (2) A ligand docking module that predicts the bound (holo) structures of ligands from their unbound (apo) states. (3) A pocket docking module that forecasts the holo structures of protein pockets from their apo conformations. Notably, FABFlex incorporates an iterative update mechanism that serves as a conduit between the ligand and pocket docking modules, enabling continuous structural refinements. This approach effectively integrates the three subtasks of blind flexible docking—pocket identification, ligand conformation prediction, and protein flexibility modeling—into a unified, coherent framework. Extensive experiments on public benchmark datasets demonstrate that FABFlex not only achieves superior effectiveness in predicting accurate binding modes but also exhibits a significant speed advantage (208$\times$) compared to existing state-of-the-art methods. Our code is released at~\url{https://github.com/tmlr-group/FABFlex}.

Abstract In this study, we evaluate the programming capabilities of OpenAI's GPT‐3.5 and GPT‐4 models using Swift‐based exam questions from a third‐year university course. The results indicate that both GPT models generally outperform the average student score, yet they do not consistently exceed the performance of the top students. This comparison highlights areas where the GPT models excel and where they fall short, providing a nuanced view of their current programming proficiency. The study also reveals surprising instances where GPT‐3.5 outperforms GPT‐4, suggesting complex variations in AI model capabilities. By providing a clear benchmark of GPT's programming skills in an academic context, our research contributes valuable insights for future advancements in AI programming education and underscores the need for continued development to fully realize AI's potential in educational settings.

Some recent news recommendation (NR) methods introduce a Pre-trained Language Model (PLM) to encode news representation by following the vanilla pre-train and fine-tune paradigm with carefully-designed recommendation-specific neural networks and objective functions. Due to the inconsistent task objective with that of PLM, we argue that their modeling paradigm has not well exploited the abundant semantic information and linguistic knowledge embedded in the pre-training process. Recently, the pre-train, prompt, and predict paradigm, called prompt learning, has achieved many successes in natural language processing domain. In this paper, we make the first trial of this new paradigm to develop a Prompt Learning for News Recommendation (Prompt4NR) framework, which transforms the task of predicting whether a user would click a candidate news as a cloze-style mask-prediction task. Specifically, we design a series of prompt templates, including discrete, continuous, and hybrid templates, and construct their corresponding answer spaces to examine the proposed Prompt4NR framework. Furthermore, we use the prompt ensembling to integrate predictions from multiple prompt templates. Extensive experiments on the MIND dataset validate the effectiveness of our Prompt4NR with a set of new benchmark results.

Incorporating knowledge graph as side information has become a new trend in recommendation systems. Recent studies regard items as entities of a knowledge graph and leverage graph neural networks to assist item encoding, yet by considering each relation type independently. However, relation types are often too many and sometimes one relation type involves too few entities. We argue that there may exist some latent relevance among relations in KG. It may not necessary nor effective to consider all relation types for item encoding. In this paper, we propose a VRKG4Rec model (Virtual Relational Knowledge Graphs for Recommendation), which clusters relations with latent relevance to generates virtual relations. Specifically, we first construct virtual relational graphs (VRKGs) by an unsupervised learning scheme. We also design a local weighted smoothing (LWS) mechanism for node encoding on VRKGs, which iteratively updates a node embedding only depending on the node itself and its neighbors, but involve no additional training parameters. LWS mechanism is also employed on a user-item bipartite graph for user representation learning, which utilizes item encodings with virtual relational knowledge to help train user representations. Experiment results on two public datasets validate that our VRKG4Rec model outperforms the state-of-the-art methods. The implementations are available at https://github.com/lulu0913/VRKG4Rec.

Session-based recommendation (SBR) is to predict the next item for an anonymous item sequence. Although many neural models have proven effectiveness in the SBR task, how to learn better items’ embeddings for neural models still remains a key challenge due to the anonymity of sessions and sparsity of users’ behaviors. This paper proposes a graph-based neural model, called Graph N eighborhood Routing and Random Walk (GNRRW), which learns two kinds of item embeddings for the SBR task. We first construct an item graph based on items’ co-occurrences in all sessions, on which we learn a local embedding and a global embedding for each item. For local embedding learning, we propose a novel neighborhood routing (NR) algorithm to exploit the compositive relations between an item and its neighbors. The NR algorithm has an excellent feature in that no additional parameters are needed in the training process. For global embedding learning, we propose a random walk-based approach to explore a kind of global relations between an item and representative items. Furthermore, we propose a switch-based shared gated recurrent unit (GRU) network to alternatively learn session local representation to make a local prediction, and learn session global representation to make a global prediction. Finally, we design a decision fusion mechanism to adaptively fuse both local and global predictions to output final items’ preference scores. Experiments on the public Yoochoose and Diginetica dataset validate the superiority of our GNRRW model over the state-of-the-art neural models.

Requirements for higher resolution remote sensing images lead to rapid increase of data amount in space communications. However, since satellite communications capacity is suffering from great pressure, seeking for more effective compression scheme is supposed to solve existing conflict between tremendous data and limited bandwidth. For this reason, this paper proposes a prior-information-based remote sensing image compression scheme. We firstly utilize prior information contained in historical remote sensing images for incremental image extraction, which is assumed to have removed redundant information possessed both on the satellite and ground. Moreover, Bayesian dictionary serves to sparsely represent the incremental image, generating finite number of representation coefficients in place of numerous pixels. Finally, quantization and encoding schemes are further designed for efficient data transmission. Experimental results show that the proposed scheme is competitive to existing general image compression schemes.

This work investigates a statistical technique for high performance remote-sensing imagery compression. By exploiting existing remote-sensing data sets, useful structural and texture prior information can be learned. The main methodologies are Bayesian dictionary learning and stochastic approximation. A Bayesian network simulating the generation mechanism of remote- sensing images is modelled. The whole compression scheme is established. And the corresponding inference algorithm using Gibbs sampling is given, where the inference is realized in an online way. The performance of the proposed compressing scheme is evaluated over a high-resolution remote-sensing image data set captured by TH-1 series satellites. Experiment results have shown that our compression scheme outperforms JPEG-2000 by 3dB on average with same bits-per-pixel performance, and that Bayesian learning can provide a dictionary with high expressiveness for remote-sensing images. In addition, with online learning skills our proposed compression scheme can scale up to very large-scale training data.

In this paper, we present a face video database that contains 31,500 videos of 100 individual volunteers. The primary purpose of building this database is to serve as a standardized test video sequences for any research related to video-conferences. Each of the volunteers was filmed by 9 groups of synchronized webcams under 7 illumination conditions, and was requested to complete a series designated actions. Thus, face variations on lip shape, occlusion, illumination, pose, and expression are presented in each video clip. Compared to the existing databases, THU face database provides multi-view video sequences with strict temporal synchronization, enabling evaluations on gaze-correction methods. Besides, based on our database, three well-known methods were tested, demonstrating the numerical performances under different circumstances. Free samples of this database can be downloaded at www.facedbv.com.