Optimization of chemical systems and processes have been enhanced and enabled by the guidance of algorithms and analytical approaches. While many methods will systematically investigate how underlying variables govern a given outcome, there is often a substantial number of experiments needed to accurately model these relations. As chemical systems increase in complexity, inexhaustive processes must propose experiments that efficiently optimize the underlying objective, while ideally avoiding convergence on unsatisfactory local minima. We have developed the Paddy software package around the Paddy Field Algorithm, a biologically inspired evolutionary optimization algorithm that propagates parameters without direct inference of the underlying objective function. Benchmarked against the Tree of Parzen Estimator, a Bayesian algorithm implemented in the Hyperopt software Library, Paddy displays efficient optimization with lower runtime, and avoidance of early convergence. Herein we report these findings for the cases of: global optimization of a two-dimensional bimodal distribution, interpolation of an irregular sinusoidal function, hyperparameter optimization of an artificial neural network tasked with classification of solvent for reaction components, and targeted molecule generation via optimization of input vectors for a decoder network. We anticipate that the facile nature of Paddy will serve to aid in automated experimentation, where minimization of investigative trials and or diversity of suitable solutions is of high priority.
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Graph Transformers (GTs) have significantly advanced the field of graph representation learning by overcoming the limitations of message-passing graph neural networks (GNNs) and demonstrating promising performance and expressive power. However, the quadratic complexity of self-attention mechanism in GTs has limited their scalability, and previous approaches to address this issue often suffer from expressiveness degradation or lack of versatility. To address this issue, we propose AnchorGT, a novel attention architecture for GTs with global receptive field and almost linear complexity, which serves as a flexible building block to improve the scalability of a wide range of GT models. Inspired by anchor-based GNNs, we employ structurally important $k$-dominating node set as anchors and design an attention mechanism that focuses on the relationship between individual nodes and anchors, while retaining the global receptive field for all nodes. With its intuitive design, AnchorGT can easily replace the attention module in various GT models with different network architectures and structural encodings, resulting in reduced computational overhead without sacrificing performance. In addition, we theoretically prove that AnchorGT attention can be strictly more expressive than Weisfeiler-Lehman test, showing its superiority in representing graph structures. Our experiments on three state-of-the-art GT models demonstrate that their AnchorGT variants can achieve better results while being faster and significantly more memory efficient.
ZKP systems have surged attention and held a fundamental role in contemporary cryptography. Zk-SNARK protocols dominate the ZKP usage, often implemented through arithmetic circuit programming paradigm. However, underconstrained or overconstrained circuits may lead to bugs. Underconstrained circuits refer to circuits that lack the necessary constraints, resulting in unexpected solutions in the circuit and causing the verifier to accept a bogus witness. Overconstrained circuits refer to circuits that are constrained excessively, resulting in the circuit lacking necessary solutions and causing the verifier to accept no witness, rendering the circuit meaningless. This paper introduces a novel approach for pinpointing two distinct types of bugs in ZKP circuits. The method involves encoding the arithmetic circuit constraints to polynomial equation systems and solving polynomial equation systems over a finite field by algebraic computation. The classification of verification results is refined, greatly enhancing the expressive power of the system. We proposed a tool, AC4, to represent the implementation of this method. Experiments demonstrate that AC4 represents a substantial 29% increase in the checked ratio compared to prior work. Within a solvable range, the checking time of AC4 has also exhibited noticeable improvement, demonstrating a magnitude increase compared to previous efforts.
A large number of federated learning (FL) algorithms have been proposed for different applications and from varying perspectives. However, the evaluation of such approaches often relies on a single metric (e.g., accuracy). Such a practice fails to account for the unique demands and diverse requirements of different use cases. Thus, how to comprehensively evaluate an FL algorithm and determine the most suitable candidate for a designated use case remains an open question. To mitigate this research gap, we introduce the Holistic Evaluation Metrics (HEM) for FL in this work. Specifically, we collectively focus on three primary use cases, which are Internet of Things (IoT), smart devices, and institutions. The evaluation metric encompasses various aspects including accuracy, convergence, computational efficiency, fairness, and personalization. We then assign a respective importance vector for each use case, reflecting their distinct performance requirements and priorities. The HEM index is finally generated by integrating these metric components with their respective importance vectors. Through evaluating different FL algorithms in these three prevalent use cases, our experimental results demonstrate that HEM can effectively assess and identify the FL algorithms best suited to particular scenarios. We anticipate this work sheds light on the evaluation process for pragmatic FL algorithms in real-world applications.
Varied approaches for aligning language models have been proposed, including supervised fine-tuning, RLHF, and direct optimization methods such as DPO. Although DPO has rapidly gained popularity due to its straightforward training process and competitive results, there is an open question of whether there remain practical advantages of using a discriminator, like a reward model, to evaluate responses. We propose D2PO, discriminator-guided DPO, an approach for the online setting where preferences are being collected throughout learning. As we collect gold preferences, we use these not only to train our policy, but to train a discriminative response evaluation model to silver-label even more synthetic data for policy training. We explore this approach across a set of diverse tasks, including a realistic chat setting, we find that our approach leads to higher-quality outputs compared to DPO with the same data budget, and greater efficiency in terms of preference data requirements. Furthermore, we show conditions under which silver labeling is most helpful: it is most effective when training the policy with DPO, outperforming traditional PPO, and benefits from maintaining a separate discriminator from the policy model.
The reproducibility and transparency of large language models are crucial for advancing open research, ensuring the trustworthiness of results, and enabling investigations into data and model biases, as well as potential risks. To this end, we release OpenELM, a state-of-the-art open language model. OpenELM uses a layer-wise scaling strategy to efficiently allocate parameters within each layer of the transformer model, leading to enhanced accuracy. For example, with a parameter budget of approximately one billion parameters, OpenELM exhibits a 2.36% improvement in accuracy compared to OLMo while requiring $2\times$ fewer pre-training tokens. Diverging from prior practices that only provide model weights and inference code, and pre-train on private datasets, our release includes the complete framework for training and evaluation of the language model on publicly available datasets, including training logs, multiple checkpoints, and pre-training configurations. We also release code to convert models to MLX library for inference and fine-tuning on Apple devices. This comprehensive release aims to empower and strengthen the open research community, paving the way for future open research endeavors. Our source code along with pre-trained model weights and training recipes is available at \url{//github.com/apple/corenet}. Additionally, \model models can be found on HuggingFace at: \url{//huggingface.co/apple/OpenELM}.
Causal Machine Learning (CausalML) is an umbrella term for machine learning methods that formalize the data-generation process as a structural causal model (SCM). This allows one to reason about the effects of changes to this process (i.e., interventions) and what would have happened in hindsight (i.e., counterfactuals). We categorize work in \causalml into five groups according to the problems they tackle: (1) causal supervised learning, (2) causal generative modeling, (3) causal explanations, (4) causal fairness, (5) causal reinforcement learning. For each category, we systematically compare its methods and point out open problems. Further, we review modality-specific applications in computer vision, natural language processing, and graph representation learning. Finally, we provide an overview of causal benchmarks and a critical discussion of the state of this nascent field, including recommendations for future work.
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.
Generative commonsense reasoning which aims to empower machines to generate sentences with the capacity of reasoning over a set of concepts is a critical bottleneck for text generation. Even the state-of-the-art pre-trained language generation models struggle at this task and often produce implausible and anomalous sentences. One reason is that they rarely consider incorporating the knowledge graph which can provide rich relational information among the commonsense concepts. To promote the ability of commonsense reasoning for text generation, we propose a novel knowledge graph augmented pre-trained language generation model KG-BART, which encompasses the complex relations of concepts through the knowledge graph and produces more logical and natural sentences as output. Moreover, KG-BART can leverage the graph attention to aggregate the rich concept semantics that enhances the model generalization on unseen concept sets. Experiments on benchmark CommonGen dataset verify the effectiveness of our proposed approach by comparing with several strong pre-trained language generation models, particularly KG-BART outperforms BART by 5.80, 4.60, in terms of BLEU-3, 4. Moreover, we also show that the generated context by our model can work as background scenarios to benefit downstream commonsense QA tasks.
The notion of uncertainty is of major importance in machine learning and constitutes a key element of machine learning methodology. In line with the statistical tradition, uncertainty has long been perceived as almost synonymous with standard probability and probabilistic predictions. Yet, due to the steadily increasing relevance of machine learning for practical applications and related issues such as safety requirements, new problems and challenges have recently been identified by machine learning scholars, and these problems may call for new methodological developments. In particular, this includes the importance of distinguishing between (at least) two different types of uncertainty, often refereed to as aleatoric and epistemic. In this paper, we provide an introduction to the topic of uncertainty in machine learning as well as an overview of hitherto attempts at handling uncertainty in general and formalizing this distinction in particular.
Most existing works in visual question answering (VQA) are dedicated to improving the accuracy of predicted answers, while disregarding the explanations. We argue that the explanation for an answer is of the same or even more importance compared with the answer itself, since it makes the question and answering process more understandable and traceable. To this end, we propose a new task of VQA-E (VQA with Explanation), where the computational models are required to generate an explanation with the predicted answer. We first construct a new dataset, and then frame the VQA-E problem in a multi-task learning architecture. Our VQA-E dataset is automatically derived from the VQA v2 dataset by intelligently exploiting the available captions. We have conducted a user study to validate the quality of explanations synthesized by our method. We quantitatively show that the additional supervision from explanations can not only produce insightful textual sentences to justify the answers, but also improve the performance of answer prediction. Our model outperforms the state-of-the-art methods by a clear margin on the VQA v2 dataset.
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