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Scientific experimentation involves an iterative process of creating hypotheses, designing experiments, running experiments, and analyzing the results. Can we build AI research agents to perform these long-horizon tasks? To take a step towards building and evaluating research agents on such open-ended decision-making tasks, we focus on the problem of machine learning engineering: given a task description and a dataset, build a high-performing model. In this paper, we propose MLAgentBench, a suite of ML tasks for benchmarking AI research agents. Agents can perform actions like reading/writing files, executing code, and inspecting outputs. With these actions, agents could run experiments, analyze the results, and modify the code of entire machine learning pipelines, such as data processing, architecture, training processes, etc. The benchmark then automatically evaluates the agent's performance objectively over various metrics related to performance and efficiency. We also design an LLM-based research agent to automatically perform experimentation loops in such an environment. Empirically, we find that a GPT-4-based research agent can feasibly build compelling ML models over many tasks in MLAgentBench, displaying highly interpretable plans and actions. However, the success rates vary considerably; they span from almost 90\% on well-established older datasets to as low as 10\% on recent Kaggle Challenges -- unavailable during the LLM model's pretraining -- and even 0\% on newer research challenges like BabyLM. Finally, we identify several key challenges for LLM-based research agents such as long-term planning and hallucination. Our code is released at //github.com/snap-stanford/MLAgentBench.

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At the heart of contemporary recommender systems (RSs) are latent factor models that provide quality recommendation experience to users. These models use embedding vectors, which are typically of a uniform and fixed size, to represent users and items. As the number of users and items continues to grow, this design becomes inefficient and hard to scale. Recent lightweight embedding methods have enabled different users and items to have diverse embedding sizes, but are commonly subject to two major drawbacks. Firstly, they limit the embedding size search to optimizing a heuristic balancing the recommendation quality and the memory complexity, where the trade-off coefficient needs to be manually tuned for every memory budget requested. The implicitly enforced memory complexity term can even fail to cap the parameter usage, making the resultant embedding table fail to meet the memory budget strictly. Secondly, most solutions, especially reinforcement learning based ones derive and optimize the embedding size for each each user/item on an instance-by-instance basis, which impedes the search efficiency. In this paper, we propose Budgeted Embedding Table (BET), a novel method that generates table-level actions (i.e., embedding sizes for all users and items) that is guaranteed to meet pre-specified memory budgets. Furthermore, by leveraging a set-based action formulation and engaging set representation learning, we present an innovative action search strategy powered by an action fitness predictor that efficiently evaluates each table-level action. Experiments have shown state-of-the-art performance on two real-world datasets when BET is paired with three popular recommender models under different memory budgets.

Causal abstraction is a promising theoretical framework for explainable artificial intelligence that defines when an interpretable high-level causal model is a faithful simplification of a low-level deep learning system. However, existing causal abstraction methods have two major limitations: they require a brute-force search over alignments between the high-level model and the low-level one, and they presuppose that variables in the high-level model will align with disjoint sets of neurons in the low-level one. In this paper, we present distributed alignment search (DAS), which overcomes these limitations. In DAS, we find the alignment between high-level and low-level models using gradient descent rather than conducting a brute-force search, and we allow individual neurons to play multiple distinct roles by analyzing representations in non-standard bases-distributed representations. Our experiments show that DAS can discover internal structure that prior approaches miss. Overall, DAS removes previous obstacles to conducting causal abstraction analyses and allows us to find conceptual structure in trained neural nets.

The problem of robustly reconstructing an integer vector from its erroneous remainders appears in many applications in the field of multidimensional (MD) signal processing. To address this problem, a robust MD Chinese remainder theorem (CRT) was recently proposed for a special class of moduli, where the remaining integer matrices left-divided by a greatest common left divisor (gcld) of all the moduli are pairwise commutative and coprime. The strict constraint on the moduli limits the usefulness of the robust MD-CRT in practice. In this paper, we investigate the robust MD-CRT for a general set of moduli. We first introduce a necessary and sufficient condition on the difference between paired remainder errors, followed by a simple sufficient condition on the remainder error bound, for the robust MD-CRT for general moduli, where the conditions are associated with (the minimum distances of) these lattices generated by gcld's of paired moduli, and a closed-form reconstruction algorithm is presented. We then generalize the above results of the robust MD-CRT from integer vectors/matrices to real ones. Finally, we validate the robust MD-CRT for general moduli by employing numerical simulations, and apply it to MD sinusoidal frequency estimation based on multiple sub-Nyquist samplers.

All types of research, development, and policy work can have unintended, adverse consequences - work in responsible artificial intelligence (RAI), ethical AI, or ethics in AI is no exception.

Binary classification involves predicting the label of an instance based on whether the model score for the positive class exceeds a threshold chosen based on the application requirements (e.g., maximizing recall for a precision bound). However, model scores are often not aligned with the true positivity rate. This is especially true when the training involves a differential sampling across classes or there is distributional drift between train and test settings. In this paper, we provide theoretical analysis and empirical evidence of the dependence of model score estimation bias on both uncertainty and score itself. Further, we formulate the decision boundary selection in terms of both model score and uncertainty, prove that it is NP-hard, and present algorithms based on dynamic programming and isotonic regression. Evaluation of the proposed algorithms on three real-world datasets yield 25%-40% gain in recall at high precision bounds over the traditional approach of using model score alone, highlighting the benefits of leveraging uncertainty.

Automated interpretability research has recently attracted attention as a potential research direction that could scale explanations of neural network behavior to large models. Existing automated circuit discovery work applies activation patching to identify subnetworks responsible for solving specific tasks (circuits). In this work, we show that a simple method based on attribution patching outperforms all existing methods while requiring just two forward passes and a backward pass. We apply a linear approximation to activation patching to estimate the importance of each edge in the computational subgraph. Using this approximation, we prune the least important edges of the network. We survey the performance and limitations of this method, finding that averaged over all tasks our method has greater AUC from circuit recovery than other methods.

Artificial neural networks typically struggle in generalizing to out-of-context examples. One reason for this limitation is caused by having datasets that incorporate only partial information regarding the potential correlational structure of the world. In this work, we propose TIDA (Targeted Image-editing Data Augmentation), a targeted data augmentation method focused on improving models' human-like abilities (e.g., gender recognition) by filling the correlational structure gap using a text-to-image generative model. More specifically, TIDA identifies specific skills in captions describing images (e.g., the presence of a specific gender in the image), changes the caption (e.g., "woman" to "man"), and then uses a text-to-image model to edit the image in order to match the novel caption (e.g., uniquely changing a woman to a man while maintaining the context identical). Based on the Flickr30K benchmark, we show that, compared with the original data set, a TIDA-enhanced dataset related to gender, color, and counting abilities induces better performance in several image captioning metrics. Furthermore, on top of relying on the classical BLEU metric, we conduct a fine-grained analysis of the improvements of our models against the baseline in different ways. We compared text-to-image generative models and found different behaviors of the image captioning models in terms of encoding visual encoding and textual decoding.

While Gaussian processes are a mainstay for various engineering and scientific applications, the uncertainty estimates don't satisfy frequentist guarantees and can be miscalibrated in practice. State-of-the-art approaches for designing calibrated models rely on inflating the Gaussian process posterior variance, which yields confidence intervals that are potentially too coarse. To remedy this, we present a calibration approach that generates predictive quantiles using a computation inspired by the vanilla Gaussian process posterior variance but using a different set of hyperparameters chosen to satisfy an empirical calibration constraint. This results in a calibration approach that is considerably more flexible than existing approaches, which we optimize to yield tight predictive quantiles. Our approach is shown to yield a calibrated model under reasonable assumptions. Furthermore, it outperforms existing approaches in sharpness when employed for calibrated regression.

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.

Link prediction for knowledge graphs is the task of predicting missing relationships between entities. Previous work on link prediction has focused on shallow, fast models which can scale to large knowledge graphs. However, these models learn less expressive features than deep, multi-layer models -- which potentially limits performance. In this work, we introduce ConvE, a multi-layer convolutional network model for link prediction, and report state-of-the-art results for several established datasets. We also show that the model is highly parameter efficient, yielding the same performance as DistMult and R-GCN with 8x and 17x fewer parameters. Analysis of our model suggests that it is particularly effective at modelling nodes with high indegree -- which are common in highly-connected, complex knowledge graphs such as Freebase and YAGO3. In addition, it has been noted that the WN18 and FB15k datasets suffer from test set leakage, due to inverse relations from the training set being present in the test set -- however, the extent of this issue has so far not been quantified. We find this problem to be severe: a simple rule-based model can achieve state-of-the-art results on both WN18 and FB15k. To ensure that models are evaluated on datasets where simply exploiting inverse relations cannot yield competitive results, we investigate and validate several commonly used datasets -- deriving robust variants where necessary. We then perform experiments on these robust datasets for our own and several previously proposed models, and find that ConvE achieves state-of-the-art Mean Reciprocal Rank across all datasets.

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