Bayesian optimization (BO) has emerged as a powerful tool for guiding experimental design and decision- making in various scientific fields, including materials science, chemistry, and biology. However, despite its growing popularity, the complexity of existing BO libraries and the steep learning curve associated with them can deter researchers who are not well-versed in machine learning or programming. To address this barrier, we introduce Honegumi, a user-friendly, interactive tool designed to simplify the process of creating advanced Bayesian optimization scripts. Honegumi offers a dynamic selection grid that allows users to configure key parameters of their optimization tasks, generating ready-to-use, unit-tested Python scripts tailored to their specific needs. Accompanying the interface is a comprehensive suite of tutorials that provide both conceptual and practical guidance, bridging the gap between theoretical understanding and practical implementation. Built on top of the Ax platform, Honegumi leverages the power of existing state-of-the-art libraries while restructuring the user experience to make advanced BO techniques more accessible to experimental researchers. By lowering the barrier to entry and providing educational resources, Honegumi aims to accelerate the adoption of advanced Bayesian optimization methods across various domains.

This paper discusses one of the most fundamental issues about point processes that what is the best sampling method for point processes. We propose \textit{thinning} as a downsampling method for accelerating the learning of point processes. We find that the thinning operation preserves the structure of intensity, and is able to estimate parameters with less time and without much loss of accuracy. Theoretical results including intensity, parameter and gradient estimation on a thinned history are presented for point processes with decouplable intensities. A stochastic optimization algorithm based on the thinned gradient is proposed.

This paper presents a probabilistic surrogate model for the accelerated design of electric vehicle battery enclosures with a focus on crash performance. The study integrates high-throughput finite element simulations and Gaussian Process Regression to develop a surrogate model that predicts crash parameters with high accuracy while providing uncertainty estimates. The model was trained using data generated from thermoforming and crash simulations over a range of material and process parameters. Validation against new simulation data demonstrated the model's predictive accuracy with mean absolute percentage errors within 8.08% for all output variables. Additionally, a Monte Carlo uncertainty propagation study revealed the impact of input variability on outputs. The results highlight the efficacy of the Gaussian Process Regression model in capturing complex relationships within the dataset, offering a robust and efficient tool for the design optimization of composite battery enclosures.

Template-free SMILES-to-SMILES translation models for reaction prediction and single-step retrosynthesis are of interest for industrial applications in computer-aided synthesis planning systems due to their state-of-the-art accuracy. However, they suffer from slow inference speed. We present a method to accelerate inference in autoregressive SMILES generators through speculative decoding by copying query string subsequences into target strings in the right places. We apply our method to the molecular transformer implemented in Pytorch Lightning and achieve over 3X faster inference in reaction prediction and single-step retrosynthesis, with no loss in accuracy.

Based on SGD, previous works have proposed many algorithms that have improved convergence speed and generalization in stochastic optimization, such as SGDm, AdaGrad, Adam, etc. However, their convergence analysis under non-convex conditions is challenging. In this work, we propose a unified framework to address this issue. For any first-order methods, we interpret the updated direction $g_t$ as the sum of the stochastic subgradient $\nabla f_t(x_t)$ and an additional acceleration term $\frac{2|\langle v_t, \nabla f_t(x_t) \rangle|}{\|v_t\|_2^2} v_t$, thus we can discuss the convergence by analyzing $\langle v_t, \nabla f_t(x_t) \rangle$. Through our framework, we have discovered two plug-and-play acceleration methods: \textbf{Reject Accelerating} and \textbf{Random Vector Accelerating}, we theoretically demonstrate that these two methods can directly lead to an improvement in convergence rate.

The chemical space for designing materials is practically infinite. This makes disruptive progress by traditional physics-based modeling alone challenging. Yet, training data for identifying composition–structure–property relations by artificial intelligence are sparse. We discuss opportunities to discover new chemically complex materials by hybrid methods where physics laws are combined with artificial intelligence. Machine learning models have been widely applied to boost the computational efficiency of searching vast chemical space of compositionally complex materials. This Perspective summarizes the recent developments and proposes future opportunities, such as the physics-informed machine learning models.

AI art can make you uneasy about where the future of creative industries is heading. Even knowing where AI is used is far from clear, since a lot of AI-generated art, music, writing, and videos pass deceptively like something a human created. To help you navigate the AI landscape, this article will explain how AI is being used in five different creative industries. As these AI tools become more available, you might find your own creative use for some of the mind-boggling AI software mentioned below. Creating art using AI systems seems impossible to believe until the results appear before your eyes like magic.

Adversarial training is exploited to develop a robust Deep Neural Network (DNN) model against the malicious altered data. These attacks may have catastrophic effects on DNN models but are indistinguishable for a human being. For example, an external attack can modify an image adding noises invisible for a human eye, but a DNN model misclassified the image. A key objective for developing robust DNN models is to use a learning algorithm that is fast but can also give model that is robust against different types of adversarial attacks. Especially for adversarial training, enormously long training times are needed for obtaining high accuracy under many different types of adversarial samples generated using different adversarial attack techniques. This paper aims at accelerating the adversarial training to enable fast development of robust DNN models against adversarial attacks. The general method for improving the training performance is the hyperparameters fine-tuning, where the learning rate is one of the most crucial hyperparameters. By modifying its shape (the value over time) and value during the training, we can obtain a model robust to adversarial attacks faster than standard training. First, we conduct experiments on two different datasets (CIFAR10, CIFAR100), exploring various techniques. Then, this analysis is leveraged to develop a novel fast training methodology, AccelAT, which automatically adjusts the learning rate for different epochs based on the accuracy gradient. The experiments show comparable results with the related works, and in several experiments, the adversarial training of DNNs using our AccelAT framework is conducted up to 2 times faster than the existing techniques. Thus, our findings boost the speed of adversarial training in an era in which security and performance are fundamental optimization objectives in DNN-based applications.

AI is transforming both our personal and professional lives. Today, building a career in AI is more exciting and accessible than ever before! Join us for a live, interactive panel discussion on Accelerating Your AI Career. Whether you're just starting out or looking to advance your AI skills this event is made for you! In this session, you will meet industry and academic leaders, and hear their stories and insights on career professional development in AI and the future of AI.

But some of them make their mark: testing, hardening, and ultimately reshaping the landscape according to inherent patterns and fluctuations that emerge over time. In the paper "Distributed Learning With Sparsified Gradient Differences," published in a special ML-focused issue of the IEEE Journal of Selected Topics in Signal Processing, Blum and collaborators propose the use of "Gradient Descent method with Sparsification and Error Correction," or GD-SEC, to improve the communications efficiency of machine learning conducted in a "worker-server" wireless architecture. "Various distributed optimization algorithms have been developed to solve this problem," he continues,"and one primary method is to employ classical GD in a worker-server architecture. "Current methods create a situation where each worker has expensive computational cost; GD-SEC is relatively cheap where only one GD step is needed at each round," says Blum. Professor Blum's collaborators on this project include his former student Yicheng Chen '19G '21PhD, now a software engineer with LinkedIn; Martin Takác, an associate professor at the Mohamed bin Zayed University of Artificial Intelligence; and Brian M. Sadler, a Life Fellow of the IEEE, U.S. Army Senior Scientist for Intelligent Systems, and Fellow of the Army Research Laboratory. But some of them make their mark: testing, hardening, and ultimately reshaping the landscape according to inherent patterns and fluctuations that emerge over time. In the paper "Distributed Learning With Sparsified Gradient Differences," published in a special ML-focused issue of the IEEE Journal of Selected Topics in Signal Processing, Blum and collaborators propose the use of "Gradient Descent method with Sparsification and Error Correction," or GD-SEC, to improve the communications efficiency of machine learning conducted in a "worker-server" wireless architecture. "Various distributed optimization algorithms have been developed to solve this problem," he continues,"and one primary method is to employ classical GD in a worker-server architecture.