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MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for learning representations for system behaviors from experimental data and high fidelity simulations. The package faciliates learning and using data-driven models for (i) dynamics of the system at larger spatial-temporal scales (ii) interactions between system components, (iii) features yielding coarser degrees of freedom, and (iv) features for new quantities of interest characterizing system behaviors. MLMOD provides hooks in LAMMPS for (i) modeling dynamics and time-step integration, (ii) modeling interactions, and (iii) computing quantities of interest characterizing system states. The package allows for use of machine learning methods with general model classes including Neural Networks, Gaussian Process Regression, Kernel Models, and other approaches. Here we discuss our prototype C++/Python package, aims, and example usage. The package is integrated currently with the mesocale and molecular dynamics simulation package LAMMPS and PyTorch. For related papers, examples, updates, and additional information see //github.com/atzberg/mlmod and //atzberger.org/.

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We develop a generative attention-based approach to modeling structured entities comprising different property types, such as numerical, categorical, string, and composite. This approach handles such heterogeneous data through a mixed continuous-discrete diffusion process over the properties. Our flexible framework can model entities with arbitrary hierarchical properties, enabling applications to structured Knowledge Base (KB) entities and tabular data. Our approach obtains state-of-the-art performance on a majority of cases across 15 datasets. In addition, experiments with a device KB and a nuclear physics dataset demonstrate the model's ability to learn representations useful for entity completion in diverse settings. This has many downstream use cases, including modeling numerical properties with high accuracy - critical for science applications, which also benefit from the model's inherent probabilistic nature.

We present DARLEI, a framework that combines evolutionary algorithms with parallelized reinforcement learning for efficiently training and evolving populations of UNIMAL agents. Our approach utilizes Proximal Policy Optimization (PPO) for individual agent learning and pairs it with a tournament selection-based generational learning mechanism to foster morphological evolution. By building on Nvidia's Isaac Gym, DARLEI leverages GPU accelerated simulation to achieve over 20x speedup using just a single workstation, compared to previous work which required large distributed CPU clusters. We systematically characterize DARLEI's performance under various conditions, revealing factors impacting diversity of evolved morphologies. For example, by enabling inter-agent collisions within the simulator, we find that we can simulate some multi-agent interactions between the same morphology, and see how it influences individual agent capabilities and long-term evolutionary adaptation. While current results demonstrate limited diversity across generations, we hope to extend DARLEI in future work to include interactions between diverse morphologies in richer environments, and create a platform that allows for coevolving populations and investigating emergent behaviours in them. Our source code is also made publicly at //saeejithnair.github.io/darlei.

Recent advances in deep learning, and especially the invention of encoder-decoder architectures, has significantly improved the performance of abstractive summarization systems. The majority of research has focused on written documents, however, neglecting the problem of multi-party dialogue summarization. In this paper, we present a dataset of French political debates for the purpose of enhancing resources for multi-lingual dialogue summarization. Our dataset consists of manually transcribed and annotated political debates, covering a range of topics and perspectives. We highlight the importance of high quality transcription and annotations for training accurate and effective dialogue summarization models, and emphasize the need for multilingual resources to support dialogue summarization in non-English languages. We also provide baseline experiments using state-of-the-art methods, and encourage further research in this area to advance the field of dialogue summarization. Our dataset will be made publicly available for use by the research community.

Federated learning (FL) is a collaborative learning paradigm allowing multiple clients to jointly train a model without sharing their training data. However, FL is susceptible to poisoning attacks, in which the adversary injects manipulated model updates into the federated model aggregation process to corrupt or destroy predictions (untargeted poisoning) or implant hidden functionalities (targeted poisoning or backdoors). Existing defenses against poisoning attacks in FL have several limitations, such as relying on specific assumptions about attack types and strategies or data distributions or not sufficiently robust against advanced injection techniques and strategies and simultaneously maintaining the utility of the aggregated model. To address the deficiencies of existing defenses, we take a generic and completely different approach to detect poisoning (targeted and untargeted) attacks. We present FreqFed, a novel aggregation mechanism that transforms the model updates (i.e., weights) into the frequency domain, where we can identify the core frequency components that inherit sufficient information about weights. This allows us to effectively filter out malicious updates during local training on the clients, regardless of attack types, strategies, and clients' data distributions. We extensively evaluate the efficiency and effectiveness of FreqFed in different application domains, including image classification, word prediction, IoT intrusion detection, and speech recognition. We demonstrate that FreqFed can mitigate poisoning attacks effectively with a negligible impact on the utility of the aggregated model.

We present LaMPilot, a novel framework for planning in the field of autonomous driving, rethinking the task as a code-generation process that leverages established behavioral primitives. This approach aims to address the challenge of interpreting and executing spontaneous user instructions such as "overtake the car ahead," which have typically posed difficulties for existing frameworks. We introduce the LaMPilot benchmark specifically designed to quantitatively evaluate the efficacy of Large Language Models (LLMs) in translating human directives into actionable driving policies. We then evaluate a wide range of state-of-the-art code generation language models on tasks from the LaMPilot Benchmark. The results of the experiments showed that GPT-4, with human feedback, achieved an impressive task completion rate of 92.7% and a minimal collision rate of 0.9%. To encourage further investigation in this area, our code and dataset will be made available.

The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.

Federated Learning (FL) is a decentralized machine-learning paradigm, in which a global server iteratively averages the model parameters of local users without accessing their data. User heterogeneity has imposed significant challenges to FL, which can incur drifted global models that are slow to converge. Knowledge Distillation has recently emerged to tackle this issue, by refining the server model using aggregated knowledge from heterogeneous users, other than directly averaging their model parameters. This approach, however, depends on a proxy dataset, making it impractical unless such a prerequisite is satisfied. Moreover, the ensemble knowledge is not fully utilized to guide local model learning, which may in turn affect the quality of the aggregated model. Inspired by the prior art, we propose a data-free knowledge distillation} approach to address heterogeneous FL, where the server learns a lightweight generator to ensemble user information in a data-free manner, which is then broadcasted to users, regulating local training using the learned knowledge as an inductive bias. Empirical studies powered by theoretical implications show that, our approach facilitates FL with better generalization performance using fewer communication rounds, compared with the state-of-the-art.

There recently has been a surge of interest in developing a new class of deep learning (DL) architectures that integrate an explicit time dimension as a fundamental building block of learning and representation mechanisms. In turn, many recent results show that topological descriptors of the observed data, encoding information on the shape of the dataset in a topological space at different scales, that is, persistent homology of the data, may contain important complementary information, improving both performance and robustness of DL. As convergence of these two emerging ideas, we propose to enhance DL architectures with the most salient time-conditioned topological information of the data and introduce the concept of zigzag persistence into time-aware graph convolutional networks (GCNs). Zigzag persistence provides a systematic and mathematically rigorous framework to track the most important topological features of the observed data that tend to manifest themselves over time. To integrate the extracted time-conditioned topological descriptors into DL, we develop a new topological summary, zigzag persistence image, and derive its theoretical stability guarantees. We validate the new GCNs with a time-aware zigzag topological layer (Z-GCNETs), in application to traffic forecasting and Ethereum blockchain price prediction. Our results indicate that Z-GCNET outperforms 13 state-of-the-art methods on 4 time series datasets.

Visual dialogue is a challenging task that needs to extract implicit information from both visual (image) and textual (dialogue history) contexts. Classical approaches pay more attention to the integration of the current question, vision knowledge and text knowledge, despising the heterogeneous semantic gaps between the cross-modal information. In the meantime, the concatenation operation has become de-facto standard to the cross-modal information fusion, which has a limited ability in information retrieval. In this paper, we propose a novel Knowledge-Bridge Graph Network (KBGN) model by using graph to bridge the cross-modal semantic relations between vision and text knowledge in fine granularity, as well as retrieving required knowledge via an adaptive information selection mode. Moreover, the reasoning clues for visual dialogue can be clearly drawn from intra-modal entities and inter-modal bridges. Experimental results on VisDial v1.0 and VisDial-Q datasets demonstrate that our model outperforms exiting models with state-of-the-art results.

The cross-domain recommendation technique is an effective way of alleviating the data sparsity in recommender systems by leveraging the knowledge from relevant domains. Transfer learning is a class of algorithms underlying these techniques. In this paper, we propose a novel transfer learning approach for cross-domain recommendation by using neural networks as the base model. We assume that hidden layers in two base networks are connected by cross mappings, leading to the collaborative cross networks (CoNet). CoNet enables dual knowledge transfer across domains by introducing cross connections from one base network to another and vice versa. CoNet is achieved in multi-layer feedforward networks by adding dual connections and joint loss functions, which can be trained efficiently by back-propagation. The proposed model is evaluated on two real-world datasets and it outperforms baseline models by relative improvements of 3.56\% in MRR and 8.94\% in NDCG, respectively.

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