Bayesian Optimization (BO) is increasingly used to guide experimental optimization tasks. To elucidate BO behavior in noisy and high-dimensional settings typical for materials science applications, we perform batch BO of two six-dimensional test functions: an Ackley function representing a needle-in-a-haystack problem and a Hartmann function representing a problem with a false maximum with a value close to the global maximum. We show learning curves, performance metrics, and visualization to effectively track the evolution of optimization in high dimensions and evaluate how they are affected by noise, batch-picking method, choice of acquisition function,and its exploration hyperparameter values. We find that the effects of noise depend on the problem landscape; therefore, prior knowledge of the domain structure and noise level is needed when designing BO. The Ackley function optimization is significantly degraded by noise with a complete loss of ground truth resemblance when noise equals 10 % of the maximum objective value. For the Hartmann function, even in the absence of noise, a significant fraction of the initial samplings identify the false maximum instead of the ground truth maximum as the optimum of the function; with increasing noise, BO remains effective, albeit with increasing probability of landing on the false maximum. This study systematically highlights the critical issues when setting up BO and choosing synthetic data to test experimental design. The results and methodology will facilitate wider utilization of BO in guiding experiments, specifically in high-dimensional settings.

Integrating robotically driven contact-based material characterization techniques into self-driving laboratories can enhance measurement quality, reliability, and throughput. While deep learning models support robust autonomy, current methods lack reliable pixel-precision positioning and require extensive labeled data. To overcome these challenges, we propose an approach for building self-supervised autonomy into contact-based robotic systems that teach the robot to follow domain expert measurement principles at high-throughputs. Firstly, we design a vision-based, self-supervised convolutional neural network (CNN) architecture that uses differentiable image priors to optimize domain-specific objectives, refining the pixel precision of predicted robot contact poses by 20.0% relative to existing approaches. Secondly, we design a reliable graph-based planner for generating distance-minimizing paths to accelerate the robot measurement throughput and decrease planning variance by 6x. We demonstrate the performance of this approach by autonomously driving a 4-degree-of-freedom robotic probe for 24 hours to characterize semiconductor photoconductivity at 3,025 uniquely predicted poses across a gradient of drop-casted perovskite film compositions, achieving throughputs over 125 measurements per hour. Spatially mapping photoconductivity onto each drop-casted film reveals compositional trends and regions of inhomogeneity, valuable for identifying manufacturing process defects. With this self-supervised CNN-driven robotic system, we enable high-precision and reliable automation of contact-based characterization techniques at high throughputs, thereby allowing the measurement of previously inaccessible yet important semiconductor properties for self-driving laboratories.

We curate a comprehensive dataset of 4,550 questions and solutions from problem sets, midterm exams, and final exams across all MIT Mathematics and Electrical Engineering and Computer Science (EECS) courses required for obtaining a degree. We evaluate the ability of large language models to fulfill the graduation requirements for any MIT major in Mathematics and EECS. Our results demonstrate that GPT-3.5 successfully solves a third of the entire MIT curriculum, while GPT-4, with prompt engineering, achieves a perfect solve rate on a test set excluding questions based on images. We fine-tune an open-source large language model on this dataset. We employ GPT-4 to automatically grade model responses, providing a detailed performance breakdown by course, question, and answer type. By embedding questions in a low-dimensional space, we explore the relationships between questions, topics, and classes and discover which questions and classes are required for solving other questions and classes through few-shot learning. Our analysis offers valuable insights into course prerequisites and curriculum design, highlighting language models' potential for learning and improving Mathematics and EECS education.

Needle-in-a-Haystack problems exist across a wide range of applications including rare disease prediction, ecological resource management, fraud detection, and material property optimization. A Needle-in-a-Haystack problem arises when there is an extreme imbalance of optimum conditions relative to the size of the dataset. For example, only $0.82\%$ out of $146$k total materials in the open-access Materials Project database have a negative Poisson's ratio. However, current state-of-the-art optimization algorithms are not designed with the capabilities to find solutions to these challenging multidimensional Needle-in-a-Haystack problems, resulting in slow convergence to a global optimum or pigeonholing into a local minimum. In this paper, we present a Zooming Memory-Based Initialization algorithm, entitled ZoMBI. ZoMBI actively extracts knowledge from the previously best-performing evaluated experiments to iteratively zoom in the sampling search bounds towards the global optimum "needle" and then prunes the memory of low-performing historical experiments to accelerate compute times by reducing the algorithm time complexity from $O(n^3)$ to $O(\phi^3)$ for $\phi$ forward experiments per activation, which trends to a constant $O(1)$ over several activations. Additionally, ZoMBI implements two custom adaptive acquisition functions to further guide the sampling of new experiments toward the global optimum. We validate the algorithm's optimization performance on three real-world datasets exhibiting Needle-in-a-Haystack and further stress-test the algorithm's performance on an additional 174 analytical datasets. The ZoMBI algorithm demonstrates compute time speed-ups of 400x compared to traditional Bayesian optimization as well as efficiently discovering optima in under 100 experiments that are up to 3x more highly optimized than those discovered by similar methods MiP-EGO, TuRBO, and HEBO.

Transfer learning increasingly becomes an important tool in handling data scarcity often encountered in machine learning. In the application of high-throughput thickness as a downstream process of the high-throughput optimization of optoelectronic thin films with autonomous workflows, data scarcity occurs especially for new materials. To achieve high-throughput thickness characterization, we propose a machine learning model called thicknessML that predicts thickness from UV-Vis spectrophotometry input and an overarching transfer learning workflow. We demonstrate the transfer learning workflow from generic source domain of generic band-gapped materials to specific target domain of perovskite materials, where the target domain data only come from limited number (18) of refractive indices from literature. The target domain can be easily extended to other material classes with a few literature data. Defining thickness prediction accuracy to be within-10% deviation, thicknessML achieves 92.2% (with a deviation of 3.6%) accuracy with transfer learning compared to 81.8% (with a deviation of 3.6%) 11.7% without (lower mean and larger standard deviation). Experimental validation on six deposited perovskite films also corroborates the efficacy of the proposed workflow by yielding a 10.5% mean absolute percentage error (MAPE).

We provide a new multi-task benchmark for evaluating text-to-image models. We perform a human evaluation comparing the most common open-source (Stable Diffusion) and commercial (DALL-E 2) models. Twenty computer science AI graduate students evaluated the two models, on three tasks, at three difficulty levels, across ten prompts each, providing 3,600 ratings. Text-to-image generation has seen rapid progress to the point that many recent models have demonstrated their ability to create realistic high-resolution images for various prompts. However, current text-to-image methods and the broader body of research in vision-language understanding still struggle with intricate text prompts that contain many objects with multiple attributes and relationships. We introduce a new text-to-image benchmark that contains a suite of thirty-two tasks over multiple applications that capture a model's ability to handle different features of a text prompt. For example, asking a model to generate a varying number of the same object to measure its ability to count or providing a text prompt with several objects that each have a different attribute to identify its ability to match objects and attributes correctly. Rather than subjectively evaluating text-to-image results on a set of prompts, our new multi-task benchmark consists of challenge tasks at three difficulty levels (easy, medium, and hard) and human ratings for each generated image.

Inverse design is an outstanding challenge in disordered systems with multiple length scales such as polymers, particularly when designing polymers with desired phase behavior. We demonstrate high-accuracy tuning of poly(2-oxazoline) cloud point via machine learning. With a design space of four repeating units and a range of molecular masses, we achieve an accuracy of 4 {\deg}C root mean squared error (RMSE) in a temperature range of 24-90 {\deg}C, employing gradient boosting with decision trees. The RMSE is >3x better than linear and polynomial regression. We perform inverse design via particle-swarm optimization, predicting and synthesizing 17 polymers with constrained design at 4 target cloud points from 37 to 80 {\deg}C. Our approach challenges the status quo in polymer design with a machine learning algorithm, that is capable of fast and systematic discovery of new polymers.