Deep generative diffusion models are a promising avenue for de novo 3D molecular design in material science and drug discovery. However, their utility is still constrained by suboptimal performance with large molecular structures and limited training data. Addressing this gap, we explore the design space of E(3) equivariant diffusion models, focusing on previously blank spots. Our extensive comparative analysis evaluates the interplay between continuous and discrete state spaces. Out of this investigation, we introduce the EQGAT-diff model, which consistently surpasses the performance of established models on the QM9 and GEOM-Drugs datasets by a large margin. Distinctively, EQGAT-diff takes continuous atomic positions while chemical elements and bond types are categorical and employ a time-dependent loss weighting that significantly increases training convergence and the quality of generated samples. To further strengthen the applicability of diffusion models to limited training data, we examine the transferability of EQGAT-diff trained on the large PubChem3D dataset with implicit hydrogens to target distributions with explicit hydrogens. Fine-tuning EQGAT-diff for a couple of iterations further pushes state-of-the-art performance across datasets. We envision that our findings will find applications in structure-based drug design, where the accuracy of generative models for small datasets of complex molecules is critical.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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語言模型化
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知識 (knowledge)
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Continuity
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Recently, multi-modal content generation has attracted lots of attention from researchers by investigating the utilization of visual instruction tuning based on large language models (LLMs). To enhance the performance and generalization ability of such LLMs, the practice of distilling knowledge from pretrained multi-modal models (a.k.a. teachers) to more compact multi-modal LLMs (students) has gained considerable interest. However, the prevailing paradigm of instructiontuning in multi-modal LLMs knowledge distillation is resource-intensive and unidirectional, neglecting the potential for mutual feedback between the student and teacher models. Thus, we propose an innovative Competitive Multi-modal Distillation framework (CoMD), which captures bidirectional feedback between teacher and student models and continually updates the multi-modal capabilities that the student model has learned. It comprises two stages: multi-modal pre-training and multi-modal competitive distillation. The first stage pre-trains the student model on a large number of filtered multi-modal datasets. The second stage facilitates a bidirectional knowledge transfer between the student and teacher models. Our experimental analysis of diverse datasets shows that our knowledge transfer method consistently improves the capabilities of the student model. Finally, the 7B-sized student model after four distillations surpassed the current state-of-the-art model LLaVA-13B on the ScienceQA and LLaVA Test dataset, also outperforms other strong baselines in the zero-shot setting.
Identifying and discovering drug-target interactions(DTIs) are vital steps in drug discovery and development. They play a crucial role in assisting scientists in finding new drugs and accelerating the drug development process. Recently, knowledge graph and knowledge graph embedding (KGE) models have made rapid advancements and demonstrated impressive performance in drug discovery. However, such models lack authenticity and accuracy in drug target identification, leading to an increased misjudgment rate and reduced drug development efficiency. To address these issues, we focus on the problem of drug-target interactions, with knowledge mapping as the core technology. Specifically, a causal intervention-based confidence measure is employed to assess the triplet score to improve the accuracy of the drug-target interaction prediction model. Experimental results demonstrate that the developed confidence measurement method based on causal intervention can significantly enhance the accuracy of DTI link prediction, particularly for high-precision models. The predicted results are more valuable in guiding the design and development of subsequent drug development experiments, thereby significantly improving the efficiency of drug development.
Contact-rich manipulation tasks often exhibit a large sim-to-real gap. For instance, industrial assembly tasks frequently involve tight insertions where the clearance is less than \(0.1\) mm and can even be negative when dealing with a deformable receptacle. This narrow clearance leads to complex contact dynamics that are difficult to model accurately in simulation, making it challenging to transfer simulation-learned policies to real-world robots. In this paper, we propose a novel framework for robustly learning manipulation skills for real-world tasks using only the simulated data. Our framework consists of two main components: the ``Force Planner'' and the ``Gain Tuner''. The Force Planner is responsible for planning both the robot motion and desired contact forces, while the Gain Tuner dynamically adjusts the compliance control gains to accurately track the desired contact forces during task execution. The key insight of this work is that by adaptively adjusting the robot's compliance control gains during task execution, we can modulate contact forces in the new environment, thereby generating trajectories similar to those trained in simulation and narrows the sim-to-real gap. Experimental results show that our method, trained in simulation on a generic square peg-and-hole task, can generalize to a variety of real-world insertion tasks involving narrow or even negative clearances, all without requiring any fine-tuning.
A Federated Data Fusion-Based Prognostic Model for Applications with Multi-Stream Incomplete Signals
Most prognostic methods require a decent amount of data for model training. In reality, however, the amount of historical data owned by a single organization might be small or not large enough to train a reliable prognostic model. To address this challenge, this article proposes a federated prognostic model that allows multiple users to jointly construct a failure time prediction model using their multi-stream, high-dimensional, and incomplete data while keeping each user's data local and confidential. The prognostic model first employs multivariate functional principal component analysis to fuse the multi-stream degradation signals. Then, the fused features coupled with the times-to-failure are utilized to build a (log)-location-scale regression model for failure prediction. To estimate parameters using distributed datasets and keep the data privacy of all participants, we propose a new federated algorithm for feature extraction. Numerical studies indicate that the performance of the proposed model is the same as that of classic non-federated prognostic models and is better than that of the models constructed by each user itself.
Effectively specifying and implementing robotic missions poses a set of challenges to software engineering for robotic systems. These challenges stem from the need to formalize and execute a robot's high-level tasks while considering various application scenarios and conditions, also known as contexts, in real-world operational environments. Writing correct mission specifications that explicitly account for multiple contexts can be tedious and error-prone. Furthermore, as the number of contexts, and consequently the complexity of the specification, increases, generating a correct-by-construction implementation (e.g., by using synthesis methods) can become intractable. A viable approach to address these issues is to decompose the mission specification into smaller, manageable sub-missions, with each sub-mission tailored to a specific context. Nevertheless, this compositional approach introduces its own set of challenges in ensuring the overall mission's correctness. In this paper, we propose a novel compositional framework for specifying and implementing contextual robotic missions using assume-guarantee contracts. The mission specification is structured in a hierarchical and modular fashion, allowing for each sub-mission to be synthesized as an independent robot controller. We address the problem of dynamically switching between sub-mission controllers while ensuring correctness under predefined conditions.
The current body of research on terahertz (THz) wireless communications predominantly focuses on its application for single-user backhaul/fronthaul connectivity at sub-THz frequencies. First, we develop a generalized statistical model for signal propagation at THz frequencies encompassing physical layer impairments, including random path-loss with Gamma distribution for the molecular absorption coefficient, short-term fading characterized by the $\alpha$-$\eta$-$\kappa$-$\mu$ distribution, antenna misalignment errors, and transceiver hardware impairments. Next, we propose random access protocols for a cell-free wireless network, ensuring successful transmission for multiple users with limited delay and energy loss, exploiting the combined effect of random atmospheric absorption, non-linearity of fading, hardware impairments, and antenna misalignment errors. We consider two schemes: a fixed transmission probability (FTP) scheme where the transmission probability (TP) of each user is updated at the beginning of the data transmission and an adaptive transmission probability (ATP) scheme where the TP is updated with each successful reception of the data. We analyze the performance of both protocols using delay, energy consumption, and outage probability with scaling laws for the transmission of a data frame consisting of a single packet from users at a predefined quality of service (QoS).
This article provides an analytical framework for how to simulate human-like thought processes within a computer. It describes how attention and memory should be structured, updated, and used to search for associative additions to the thought process. The working memory of mammals is made possible by two forms of persistent activity: sustained firing (preserving information on the order of seconds) and synaptic potentiation (preserving information on the order of minutes to hours). The article uses a series of over 40 original figures to systematically demonstrate how the iterative updating of these working memory stores provides dynamic, functional structure to thought and consciousness. In an AI implementation, these two stores should be updated continuously and in an iterative fashion, meaning that, in the next state, some proportion of the coactive representations should always be retained. Thus, the set of concepts coactive in working memory will evolve gradually and incrementally over time. This makes each state a revised iteration of the preceding state and causes successive states to overlap and blend with respect to the set of representations they contain. It is argued that without this overlap, AI systems cannot achieve mental continuity or machine consciousness. Persistent activity spreads activation energy throughout the hierarchical network to search for the next associative update. This search of long-term memory locates the most appropriate representation to be added to the global workspace. The result is a chain of associatively linked intermediate states capable of advancing toward a solution or goal. Iterative updating is conceptualized here as an information processing strategy, a computational and neurophysiological determinant of the stream of thought, and an algorithm for designing and programming artificial general intelligence.
Large language models (LLMs) have significantly advanced the field of natural language processing (NLP), providing a highly useful, task-agnostic foundation for a wide range of applications. The great promise of LLMs as general task solvers motivated people to extend their functionality largely beyond just a ``chatbot'', and use it as an assistant or even replacement for domain experts and tools in specific domains such as healthcare, finance, and education. However, directly applying LLMs to solve sophisticated problems in specific domains meets many hurdles, caused by the heterogeneity of domain data, the sophistication of domain knowledge, the uniqueness of domain objectives, and the diversity of the constraints (e.g., various social norms, cultural conformity, religious beliefs, and ethical standards in the domain applications). To fill such a gap, explosively-increase research, and practices have been conducted in very recent years on the domain specialization of LLMs, which, however, calls for a comprehensive and systematic review to better summarizes and guide this promising domain. In this survey paper, first, we propose a systematic taxonomy that categorizes the LLM domain-specialization techniques based on the accessibility to LLMs and summarizes the framework for all the subcategories as well as their relations and differences to each other. We also present a comprehensive taxonomy of critical application domains that can benefit from specialized LLMs, discussing their practical significance and open challenges. Furthermore, we offer insights into the current research status and future trends in this area.
Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.
Deep neural networks (DNNs) are successful in many computer vision tasks. However, the most accurate DNNs require millions of parameters and operations, making them energy, computation and memory intensive. This impedes the deployment of large DNNs in low-power devices with limited compute resources. Recent research improves DNN models by reducing the memory requirement, energy consumption, and number of operations without significantly decreasing the accuracy. This paper surveys the progress of low-power deep learning and computer vision, specifically in regards to inference, and discusses the methods for compacting and accelerating DNN models. The techniques can be divided into four major categories: (1) parameter quantization and pruning, (2) compressed convolutional filters and matrix factorization, (3) network architecture search, and (4) knowledge distillation. We analyze the accuracy, advantages, disadvantages, and potential solutions to the problems with the techniques in each category. We also discuss new evaluation metrics as a guideline for future research.
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