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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.

Foundation models, such as Large language Models (LLMs), have attracted significant amount of interest due to their large number of applications. However, when handling tasks involving repetitive sub-tasks and/or deceptive contents, such as arithmetic calculation and article-level fake news detection, simple instructional prompts suffer from inaccurate responses. Existing works show that more complicated prompting strategies, such as Chain-of-Thoughts and Least-to-Most, can unlock LLM's powerful capacity in diverse areas. Recent researches reveal that simple divide-and-conquer prompting strategy, i.e. simply dividing the input sequence to multiple sub-inputs, can also substantially improve LLM's performance in some specific tasks such as misinformation detection. In this paper, we aim at examining the utility of divide-and-conquer prompting strategy and answer on which kind of tasks this strategy gets advantages. Specifically, we provide a theoretic analysis to divide-and-conquer prompting strategy and help us identify the specific tasks where DaC prompting can bring performance boost with theoretic guarantee. We then present two cases (large integer arithmetic and fact verification) where experimental results aligns with our theoretic analysis.

Multilingual knowledge editing (MKE) aims to simultaneously revise factual knowledge across multilingual languages within large language models (LLMs). However, most existing MKE methods just adapt existing monolingual editing methods to multilingual scenarios, overlooking the deep semantic connections of the same factual knowledge between different languages, thereby limiting edit performance. To address this issue, we first investigate how LLMs represent multilingual factual knowledge and discover that the same factual knowledge in different languages generally activates a shared set of neurons, which we call language-agnostic factual neurons. These neurons represent the semantic connections between multilingual knowledge and are mainly located in certain layers. Inspired by this finding, we propose a new MKE method by locating and modifying Language-Agnostic Factual Neurons (LAFN) to simultaneously edit multilingual knowledge. Specifically, we first generate a set of paraphrases for each multilingual knowledge to be edited to precisely locate the corresponding language-agnostic factual neurons. Then we optimize the update values for modifying these located neurons to achieve simultaneous modification of the same factual knowledge in multiple languages. Experimental results on Bi-ZsRE and MzsRE benchmarks demonstrate that our method outperforms existing MKE methods and achieves remarkable edit performance, indicating the importance of considering the semantic connections among multilingual knowledge.

We present Direct Reward Fine-Tuning (DRaFT), a simple and effective method for fine-tuning diffusion models to maximize differentiable reward functions, such as scores from human preference models. We first show that it is possible to backpropagate the reward function gradient through the full sampling procedure, and that doing so achieves strong performance on a variety of rewards, outperforming reinforcement learning-based approaches. We then propose more efficient variants of DRaFT: DRaFT-K, which truncates backpropagation to only the last K steps of sampling, and DRaFT-LV, which obtains lower-variance gradient estimates for the case when K=1. We show that our methods work well for a variety of reward functions and can be used to substantially improve the aesthetic quality of images generated by Stable Diffusion 1.4. Finally, we draw connections between our approach and prior work, providing a unifying perspective on the design space of gradient-based fine-tuning algorithms.

Retrieval-augmented generation (RAG) has received much attention for Open-domain question-answering (ODQA) tasks as a means to compensate for the parametric knowledge of large language models (LLMs). While previous approaches focused on processing retrieved passages to remove irrelevant context, they still rely heavily on the quality of retrieved passages which can degrade if the question is ambiguous or complex. In this paper, we propose a simple yet efficient method called question and passage augmentation via LLMs for open-domain QA. Our method first decomposes the original questions into multiple-step sub-questions. By augmenting the original question with detailed sub-questions and planning, we are able to make the query more specific on what needs to be retrieved, improving the retrieval performance. In addition, to compensate for the case where the retrieved passages contain distracting information or divided opinions, we augment the retrieved passages with self-generated passages by LLMs to guide the answer extraction. Experimental results show that the proposed scheme outperforms the previous state-of-the-art and achieves significant performance gain over existing RAG methods.

This paper introduces the Visual Inverse Kinematics problem (VIK) to fill the gap between robot Inverse Kinematics (IK) and visual servo control. Different from the IK problem, the VIK problem seeks to find robot configurations subject to vision-based constraints, in addition to kinematic constraints. In this work, we develop a formulation of the VIK problem with a Field of View (FoV) constraint, enforcing the visibility of an object from a camera on the robot. Our proposed solution is based on the idea of adding a virtual kinematic chain connecting the physical robot and the object; the FoV constraint is then equivalent to a joint angle kinematic constraint. Along the way, we introduce multiple vision-based cost functions to fulfill different objectives. We solve this formulation of the VIK problem using a method that involves a semidefinite program (SDP) constraint followed by a rank minimization algorithm. The performance of this method for solving the VIK problem is validated through simulations.

Few-shot Knowledge Graph (KG) completion is a focus of current research, where each task aims at querying unseen facts of a relation given its few-shot reference entity pairs. Recent attempts solve this problem by learning static representations of entities and references, ignoring their dynamic properties, i.e., entities may exhibit diverse roles within task relations, and references may make different contributions to queries. This work proposes an adaptive attentional network for few-shot KG completion by learning adaptive entity and reference representations. Specifically, entities are modeled by an adaptive neighbor encoder to discern their task-oriented roles, while references are modeled by an adaptive query-aware aggregator to differentiate their contributions. Through the attention mechanism, both entities and references can capture their fine-grained semantic meanings, and thus render more expressive representations. This will be more predictive for knowledge acquisition in the few-shot scenario. Evaluation in link prediction on two public datasets shows that our approach achieves new state-of-the-art results with different few-shot sizes.

Automatic KB completion for commonsense knowledge graphs (e.g., ATOMIC and ConceptNet) poses unique challenges compared to the much studied conventional knowledge bases (e.g., Freebase). Commonsense knowledge graphs use free-form text to represent nodes, resulting in orders of magnitude more nodes compared to conventional KBs (18x more nodes in ATOMIC compared to Freebase (FB15K-237)). Importantly, this implies significantly sparser graph structures - a major challenge for existing KB completion methods that assume densely connected graphs over a relatively smaller set of nodes. In this paper, we present novel KB completion models that can address these challenges by exploiting the structural and semantic context of nodes. Specifically, we investigate two key ideas: (1) learning from local graph structure, using graph convolutional networks and automatic graph densification and (2) transfer learning from pre-trained language models to knowledge graphs for enhanced contextual representation of knowledge. We describe our method to incorporate information from both these sources in a joint model and provide the first empirical results for KB completion on ATOMIC and evaluation with ranking metrics on ConceptNet. Our results demonstrate the effectiveness of language model representations in boosting link prediction performance and the advantages of learning from local graph structure (+1.5 points in MRR for ConceptNet) when training on subgraphs for computational efficiency. Further analysis on model predictions shines light on the types of commonsense knowledge that language models capture well.

The problem of Multiple Object Tracking (MOT) consists in following the trajectory of different objects in a sequence, usually a video. In recent years, with the rise of Deep Learning, the algorithms that provide a solution to this problem have benefited from the representational power of deep models. This paper provides a comprehensive survey on works that employ Deep Learning models to solve the task of MOT on single-camera videos. Four main steps in MOT algorithms are identified, and an in-depth review of how Deep Learning was employed in each one of these stages is presented. A complete experimental comparison of the presented works on the three MOTChallenge datasets is also provided, identifying a number of similarities among the top-performing methods and presenting some possible future research directions.

Automatically creating the description of an image using any natural languages sentence like English is a very challenging task. It requires expertise of both image processing as well as natural language processing. This paper discuss about different available models for image captioning task. We have also discussed about how the advancement in the task of object recognition and machine translation has greatly improved the performance of image captioning model in recent years. In addition to that we have discussed how this model can be implemented. In the end, we have also evaluated the performance of model using standard evaluation matrices.