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In biomedical data analysis, Multiple Instance Learning (MIL) models have emerged as a powerful tool to classify patients' microscopy samples. However, the data-intensive requirement of these models poses a significant challenge in scenarios with scarce data availability, e.g., in rare diseases. We introduce a topological regularization term to MIL to mitigate this challenge. It provides a shape-preserving inductive bias that compels the encoder to maintain the essential geometrical-topological structure of input bags during projection into latent space. This enhances the performance and generalization of the MIL classifier regardless of the aggregation function, particularly for scarce training data. The effectiveness of our method is confirmed through experiments across a range of datasets, showing an average enhancement of 2.8% for MIL benchmarks, 15.3% for synthetic MIL datasets, and 5.5% for real-world biomedical datasets over the current state-of-the-art.

Multimodal Sentiment Analysis (MSA) aims to understand human intentions by integrating emotion-related clues from diverse modalities, such as visual, language, and audio. Unfortunately, the current MSA task invariably suffers from unplanned dataset biases, particularly multimodal utterance-level label bias and word-level context bias. These harmful biases potentially mislead models to focus on statistical shortcuts and spurious correlations, causing severe performance bottlenecks. To alleviate these issues, we present a Multimodal Counterfactual Inference Sentiment (MCIS) analysis framework based on causality rather than conventional likelihood. Concretely, we first formulate a causal graph to discover harmful biases from already-trained vanilla models. In the inference phase, given a factual multimodal input, MCIS imagines two counterfactual scenarios to purify and mitigate these biases. Then, MCIS can make unbiased decisions from biased observations by comparing factual and counterfactual outcomes. We conduct extensive experiments on several standard MSA benchmarks. Qualitative and quantitative results show the effectiveness of the proposed framework.

Large Language Models (LLMs) have demonstrated exceptional performance in biochemical tasks, especially the molecule caption translation task, which aims to bridge the gap between molecules and natural language texts. However, previous methods in adapting LLMs to the molecule-caption translation task required extra domain-specific pre-training stages, suffered weak alignment between molecular and textual spaces, or imposed stringent demands on the scale of LLMs. To resolve the challenges, we propose In-Context Molecule Adaptation (ICMA), as a new paradigm allowing LLMs to learn the molecule-text alignment from context examples via In-Context Molecule Tuning. Specifically, ICMA incorporates the following three stages: Cross-modal Retrieval, Post-retrieval Re-ranking, and In-context Molecule Tuning. Initially, Cross-modal Retrieval utilizes BM25 Caption Retrieval and Molecule Graph Retrieval to retrieve informative context examples. Additionally, we also propose Post-retrieval Re-ranking with Sequence Reversal and Random Walk to further improve the quality of retrieval results. Finally, In-Context Molecule Tuning unlocks the in-context molecule learning capability of LLMs with retrieved examples and adapts the parameters of LLMs for the molecule-caption translation task. Experimental results demonstrate that ICMT can empower LLMs to achieve state-of-the-art or comparable performance without extra training corpora and intricate structures, showing that LLMs are inherently in-context molecule learners.

Stochastic Gradient (SG) is the defacto iterative technique to solve stochastic optimization (SO) problems with a smooth (non-convex) objective $f$ and a stochastic first-order oracle. SG's attractiveness is due in part to its simplicity of executing a single step along the negative subsampled gradient direction to update the incumbent iterate. In this paper, we question SG's choice of executing a single step as opposed to multiple steps between subsample updates. Our investigation leads naturally to generalizing SG into Retrospective Approximation (RA) where, during each iteration, a "deterministic solver" executes possibly multiple steps on a subsampled deterministic problem and stops when further solving is deemed unnecessary from the standpoint of statistical efficiency. RA thus rigorizes what is appealing for implementation -- during each iteration, "plug in" a solver, e.g., L-BFGS line search or Newton-CG, as is, and solve only to the extent necessary. We develop a complete theory using relative error of the observed gradients as the principal object, demonstrating that almost sure and $L_1$ consistency of RA are preserved under especially weak conditions when sample sizes are increased at appropriate rates. We also characterize the iteration and oracle complexity (for linear and sub-linear solvers) of RA, and identify a practical termination criterion leading to optimal complexity rates. To subsume non-convex $f$, we present a certain "random central limit theorem" that incorporates the effect of curvature across all first-order critical points, demonstrating that the asymptotic behavior is described by a certain mixture of normals. The message from our numerical experiments is that the ability of RA to incorporate existing second-order deterministic solvers in a strategic manner might be important from the standpoint of dispensing with hyper-parameter tuning.

Large Language Models (LLMs) have shown excellent generalization capabilities that have led to the development of numerous models. These models propose various new architectures, tweaking existing architectures with refined training strategies, increasing context length, using high-quality training data, and increasing training time to outperform baselines. Analyzing new developments is crucial for identifying changes that enhance training stability and improve generalization in LLMs. This survey paper comprehensively analyses the LLMs architectures and their categorization, training strategies, training datasets, and performance evaluations and discusses future research directions. Moreover, the paper also discusses the basic building blocks and concepts behind LLMs, followed by a complete overview of LLMs, including their important features and functions. Finally, the paper summarizes significant findings from LLM research and consolidates essential architectural and training strategies for developing advanced LLMs. Given the continuous advancements in LLMs, we intend to regularly update this paper by incorporating new sections and featuring the latest LLM models.

Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.

Recently, a considerable literature has grown up around the theme of Graph Convolutional Network (GCN). How to effectively leverage the rich structural information in complex graphs, such as knowledge graphs with heterogeneous types of entities and relations, is a primary open challenge in the field. Most GCN methods are either restricted to graphs with a homogeneous type of edges (e.g., citation links only), or focusing on representation learning for nodes only instead of jointly propagating and updating the embeddings of both nodes and edges for target-driven objectives. This paper addresses these limitations by proposing a novel framework, namely the Knowledge Embedding based Graph Convolutional Network (KE-GCN), which combines the power of GCNs in graph-based belief propagation and the strengths of advanced knowledge embedding (a.k.a. knowledge graph embedding) methods, and goes beyond. Our theoretical analysis shows that KE-GCN offers an elegant unification of several well-known GCN methods as specific cases, with a new perspective of graph convolution. Experimental results on benchmark datasets show the advantageous performance of KE-GCN over strong baseline methods in the tasks of knowledge graph alignment and entity classification.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

Embedding models for deterministic Knowledge Graphs (KG) have been extensively studied, with the purpose of capturing latent semantic relations between entities and incorporating the structured knowledge into machine learning. However, there are many KGs that model uncertain knowledge, which typically model the inherent uncertainty of relations facts with a confidence score, and embedding such uncertain knowledge represents an unresolved challenge. The capturing of uncertain knowledge will benefit many knowledge-driven applications such as question answering and semantic search by providing more natural characterization of the knowledge. In this paper, we propose a novel uncertain KG embedding model UKGE, which aims to preserve both structural and uncertainty information of relation facts in the embedding space. Unlike previous models that characterize relation facts with binary classification techniques, UKGE learns embeddings according to the confidence scores of uncertain relation facts. To further enhance the precision of UKGE, we also introduce probabilistic soft logic to infer confidence scores for unseen relation facts during training. We propose and evaluate two variants of UKGE based on different learning objectives. Experiments are conducted on three real-world uncertain KGs via three tasks, i.e. confidence prediction, relation fact ranking, and relation fact classification. UKGE shows effectiveness in capturing uncertain knowledge by achieving promising results on these tasks, and consistently outperforms baselines on these tasks.