亚洲男人的天堂2018av,欧美草比,久久久久久免费视频精选,国色天香在线看免费,久久久久亚洲av成人片仓井空

Existing works based on molecular knowledge neglect the 3D geometric structure of molecules and fail to learn the high-dimensional information of medications, leading to structural confusion. Additionally, it does not extract key substructures from a single patient visit, resulting in the failure to identify medication molecules suitable for the current patient visit. To address the above limitations, we propose a bimodal molecular recommendation framework named BiMoRec, which introduces 3D molecular structures to obtain atomic 3D coordinates and edge indices, overcoming the inherent lack of high-dimensional molecular information in 2D molecular structures. To retain the fast training and prediction efficiency of the recommendation system, we use bimodal graph contrastive pretraining to maximize the mutual information between the two molecular modalities, achieving the fusion of 2D and 3D molecular graphs. Additionally, we designed a molecular multi-step enhancement mechanism to re-calibrate the molecular weights. Specifically, we employ a pre-training method that captures both 2D and 3D molecular structure representations, along with substructure representations, and leverages contrastive learning to extract mutual information. We then use the pre-trained encoder to generate molecular representations, enhancing them through a three-step process: intra-visit, molecular per-visit, and latest-visit. Finally, we apply temporal information aggregation to generate the final medication combinations. Our implementation on the MIMIC-III and MIMIC-IV datasets demonstrates that our method achieves state-of-the-art performance.

In social sciences, researchers often face challenges when conducting large-scale experiments, particularly due to the simulations' complexity and the lack of technical expertise required to develop such frameworks. Agent-Based Modeling (ABM) is a computational approach that simulates agents' actions and interactions to evaluate how their behaviors influence the outcomes. However, the traditional implementation of ABM can be demanding and complex. Generative Agent-Based Modeling (GABM) offers a solution by enabling scholars to create simulations where AI-driven agents can generate complex behaviors based on underlying rules and interactions. This paper introduces a framework for designing reliable experiments using GABM, making sophisticated simulation techniques more accessible to researchers across various fields. We provide a step-by-step guide for selecting appropriate tools, designing the model, establishing experimentation protocols, and validating results.

The rapid advancement of machine learning has unlocked numerous opportunities for materials science, particularly in accelerating the design and analysis of materials. However, a significant challenge lies in the scarcity and high cost of obtaining high-quality materials datasets. In other fields, such as natural language processing, foundation models pre-trained on large datasets have achieved exceptional success in transfer learning, effectively leveraging latent features to achieve high performance on tasks with limited data. Despite this progress, the concept of foundation models remains underexplored in materials science. Here, we present a foundation model specifically designed for composite materials. Our model is pre-trained on a dataset of short-fiber composites to learn robust latent features. During transfer learning, the MMAE accurately predicts homogenized stiffness, with an R2 score reaching as high as 0.959 and consistently exceeding 0.91, even when trained on limited data. These findings validate the feasibility and effectiveness of foundation models in composite materials. We anticipate extending this approach to more complex three-dimensional composite materials, polycrystalline materials, and beyond. Moreover, this framework enables high-accuracy predictions even when experimental data are scarce, paving the way for more efficient and cost-effective materials design and analysis.

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design, they often suffer from unstable training and inefficient sampling. To enhance generation performance and training stability, we propose GGFlow, a discrete flow matching generative model incorporating optimal transport for molecular graphs and it incorporates an edge-augmented graph transformer to enable the direct communications among chemical bounds. Additionally, GGFlow introduces a novel goal-guided generation framework to control the generative trajectory of our model, aiming to design novel molecular structures with the desired properties. GGFlow demonstrates superior performance on both unconditional and conditional molecule generation tasks, outperforming existing baselines and underscoring its effectiveness and potential for wider application.

This study explores the effectiveness of Large Language Models in meal planning, focusing on their ability to identify and decompose compound ingredients. We evaluated three models-GPT-4o, Llama-3 (70b), and Mixtral (8x7b)-to assess their proficiency in recognizing and breaking down complex ingredient combinations. Preliminary results indicate that while Llama-3 (70b) and GPT-4o excels in accurate decomposition, all models encounter difficulties with identifying essential elements like seasonings and oils. Despite strong overall performance, variations in accuracy and completeness were observed across models. These findings underscore LLMs' potential to enhance personalized nutrition but highlight the need for further refinement in ingredient decomposition. Future research should address these limitations to improve nutritional recommendations and health outcomes.

Unlike traditional mesh-based approximations of differential operators, machine learning methods, which exploit the automatic differentiation of neural networks, have attracted increasing attention for their potential to mitigate stability issues encountered in the numerical simulation of hyperbolic conservation laws. However, solutions to hyperbolic problems are often piecewise smooth, rendering the differential form invalid along discontinuity interfaces and limiting the effectiveness of standard learning approaches. In this work, we propose lift-and-embed learning methods for solving scalar hyperbolic equations with discontinuous solutions, which consist of (i) embedding the Rankine-Hugoniot jump condition within a higher-dimensional space through the inclusion of an augmented variable in the solution ansatz; (ii) utilizing physics-informed neural networks to manage the increased dimensionality and to address both linear and quasi-linear problems within a unified learning framework; and (iii) projecting the trained network solution back onto the original lower-dimensional plane to obtain the approximate solution. Besides, the location of discontinuity can be parametrized as extra model parameters and inferred concurrently with the training of network solution. With collocation points sampled on piecewise surfaces rather than distributed over the entire lifted space, we conduct numerical experiments on various benchmark problems to demonstrate the capability of our methods in resolving discontinuous solutions without spurious numerical smearing and oscillations.

In evolutionary computation, it is commonly assumed that a search algorithm acquires knowledge about a problem instance by sampling solutions from the search space and evaluating them with a fitness function. This is necessarily inefficient because fitness reveals very little about solutions -- yet they contain more information that can be potentially exploited. To address this observation in genetic programming, we propose EvoNUDGE, which uses a graph neural network to elicit additional knowledge from symbolic regression problems. The network is queried on the problem before an evolutionary run to produce a library of subprograms, which is subsequently used to seed the initial population and bias the actions of search operators. In an extensive experiment on a large number of problem instances, EvoNUDGE is shown to significantly outperform multiple baselines, including the conventional tree-based genetic programming and the purely neural variant of the method.

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.

Knowledge graph completion aims to predict missing relations between entities in a knowledge graph. While many different methods have been proposed, there is a lack of a unifying framework that would lead to state-of-the-art results. Here we develop PathCon, a knowledge graph completion method that harnesses four novel insights to outperform existing methods. PathCon predicts relations between a pair of entities by: (1) Considering the Relational Context of each entity by capturing the relation types adjacent to the entity and modeled through a novel edge-based message passing scheme; (2) Considering the Relational Paths capturing all paths between the two entities; And, (3) adaptively integrating the Relational Context and Relational Path through a learnable attention mechanism. Importantly, (4) in contrast to conventional node-based representations, PathCon represents context and path only using the relation types, which makes it applicable in an inductive setting. Experimental results on knowledge graph benchmarks as well as our newly proposed dataset show that PathCon outperforms state-of-the-art knowledge graph completion methods by a large margin. Finally, PathCon is able to provide interpretable explanations by identifying relations that provide the context and paths that are important for a given predicted relation.

Pre-trained deep neural network language models such as ELMo, GPT, BERT and XLNet have recently achieved state-of-the-art performance on a variety of language understanding tasks. However, their size makes them impractical for a number of scenarios, especially on mobile and edge devices. In particular, the input word embedding matrix accounts for a significant proportion of the model's memory footprint, due to the large input vocabulary and embedding dimensions. Knowledge distillation techniques have had success at compressing large neural network models, but they are ineffective at yielding student models with vocabularies different from the original teacher models. We introduce a novel knowledge distillation technique for training a student model with a significantly smaller vocabulary as well as lower embedding and hidden state dimensions. Specifically, we employ a dual-training mechanism that trains the teacher and student models simultaneously to obtain optimal word embeddings for the student vocabulary. We combine this approach with learning shared projection matrices that transfer layer-wise knowledge from the teacher model to the student model. Our method is able to compress the BERT_BASE model by more than 60x, with only a minor drop in downstream task metrics, resulting in a language model with a footprint of under 7MB. Experimental results also demonstrate higher compression efficiency and accuracy when compared with other state-of-the-art compression techniques.