Large language models (LLMs) are transforming the landscape of chemistry and materials science. Recent examples of LLM-accelerated experimental research include virtual assistants for parsing synthesis recipes from the literature, or using the extracted knowledge to guide synthesis and characterization. Despite these advancements, their application is constrained to labs with automated instruments and control software, leaving much of materials science reliant on manual processes. Here, we demonstrate the rapid deployment of a Python-based control module for a Keithley 2400 electrical source measure unit using ChatGPT-4. Through iterative refinement, we achieved effective instrument management with minimal human intervention. Additionally, a user-friendly graphical user interface (GUI) was created, effectively linking all instrument controls to interactive screen elements. Finally, we integrated this AI-crafted instrument control software with a high-performance stochastic optimization algorithm to facilitate rapid and automated extraction of electronic device parameters related to semiconductor charge transport mechanisms from current-voltage (IV) measurement data. This integration resulted in a comprehensive open-source toolkit for semiconductor device characterization and analysis using IV curve measurements. We demonstrate the application of these tools by acquiring, analyzing, and parameterizing IV data from a Pt/Cr$_2$O$_3$:Mg/$\beta$-Ga$_2$O$_3$ heterojunction diode, a novel stack for high-power and high-temperature electronic devices. This approach underscores the powerful synergy between LLMs and the development of instruments for scientific inquiry, showcasing a path for further acceleration in materials science.

In this work, we introduce a comprehensive error typology specifically designed for evaluating two distinct tasks in machine-generated patent texts: claims-to-abstract generation, and the generation of the next claim given previous ones. We have also developed a benchmark, PatentEval, for systematically assessing language models in this context. Our study includes a comparative analysis, annotated by humans, of various models. These range from those specifically adapted during training for tasks within the patent domain to the latest general-purpose large language models (LLMs). Furthermore, we explored and evaluated some metrics to approximate human judgments in patent text evaluation, analyzing the extent to which these metrics align with expert assessments. These approaches provide valuable insights into the capabilities and limitations of current language models in the specialized field of patent text generation.

Dual Coordinate Descent (DCD) and Block Dual Coordinate Descent (BDCD) are important iterative methods for solving convex optimization problems. In this work, we develop scalable DCD and BDCD methods for the kernel support vector machines (K-SVM) and kernel ridge regression (K-RR) problems. On distributed-memory parallel machines the scalability of these methods is limited by the need to communicate every iteration. On modern hardware where communication is orders of magnitude more expensive, the running time of the DCD and BDCD methods is dominated by communication cost. We address this communication bottleneck by deriving $s$-step variants of DCD and BDCD for solving the K-SVM and K-RR problems, respectively. The $s$-step variants reduce the frequency of communication by a tunable factor of $s$ at the expense of additional bandwidth and computation. The $s$-step variants compute the same solution as the existing methods in exact arithmetic. We perform numerical experiments to illustrate that the $s$-step variants are also numerically stable in finite-arithmetic, even for large values of $s$. We perform theoretical analysis to bound the computation and communication costs of the newly designed variants, up to leading order. Finally, we develop high performance implementations written in C and MPI and present scaling experiments performed on a Cray EX cluster. The new $s$-step variants achieved strong scaling speedups of up to $9.8\times$ over existing methods using up to $512$ cores.

In recent years, there has been a growing research interest in decision-focused learning, which embeds optimization problems as a layer in learning pipelines and demonstrates a superior performance than the prediction-focused approach. However, for distributionally robust optimization (DRO), a popular paradigm for decision-making under uncertainty, it is still unknown how to embed it as a layer, i.e., how to differentiate decisions with respect to an ambiguity set. In this paper, we develop such differentiable DRO layers for generic mixed-integer DRO problems with parameterized second-order conic ambiguity sets and discuss its extension to Wasserstein ambiguity sets. To differentiate the mixed-integer decisions, we propose a novel dual-view methodology by handling continuous and discrete parts of decisions via different principles. Specifically, we construct a differentiable energy-based surrogate to implement the dual-view methodology and use importance sampling to estimate its gradient. We further prove that such a surrogate enjoys the asymptotic convergency under regularization. As an application of the proposed differentiable DRO layers, we develop a novel decision-focused learning pipeline for contextual distributionally robust decision-making tasks and compare it with the prediction-focused approach in experiments.

Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density functional theory (DFT) databases as ground truth in training, and their prediction accuracy cannot surpass that of DFT. In this work, we developed a unified ML method for electronic structures of organic molecules using the gold-standard CCSD(T) calculations as training data. Tested on hydrocarbon molecules, our model outperforms DFT with the widely-used hybrid and double hybrid functionals in computational costs and prediction accuracy of various quantum chemical properties. As case studies, we apply the model to aromatic compounds and semiconducting polymers on both ground state and excited state properties, demonstrating its accuracy and generalization capability to complex systems that are hard to calculate using CCSD(T)-level methods.

White dwarfs (WDs) polluted by exoplanetary material provide the unprecedented opportunity to directly observe the interiors of exoplanets. However, spectroscopic surveys are often limited by brightness constraints, and WDs tend to be very faint, making detections of large populations of polluted WDs difficult. In this paper, we aim to increase considerably the number of WDs with multiple metals in their atmospheres. Using 96,134 WDs with Gaia DR3 BP/RP (XP) spectra, we constructed a 2D map using an unsupervised machine learning technique called Uniform Manifold Approximation and Projection (UMAP) to organize the WDs into identifiable spectral regions. The polluted WDs are among the distinct spectral groups identified in our map. We have shown that this selection method could potentially increase the number of known WDs with 5 or more metal species in their atmospheres by an order of magnitude. Such systems are essential for characterizing exoplanet diversity and geology.

Deep neural networks (DNNs) continue to grow rapidly in size, making them infeasible to train on a single device. Pipeline parallelism is commonly used in existing DNN systems to support large-scale DNN training by partitioning a DNN into multiple stages, which concurrently perform DNN training for different micro-batches in a pipeline fashion. However, existing pipeline-parallel approaches only consider sequential pipeline stages and thus ignore the topology of a DNN, resulting in missed model-parallel opportunities. This paper presents graph pipeline parallelism (GPP), a new pipeline-parallel scheme that partitions a DNN into pipeline stages whose dependencies are identified by a directed acyclic graph. GPP generalizes existing sequential pipeline parallelism and preserves the inherent topology of a DNN to enable concurrent execution of computationally-independent operators, resulting in reduced memory requirement and improved GPU performance. In addition, we develop GraphPipe, a distributed system that exploits GPP strategies to enable performant and scalable DNN training. GraphPipe partitions a DNN into a graph of stages, optimizes micro-batch schedules for these stages, and parallelizes DNN training using the discovered GPP strategies. Evaluation on a variety of DNNs shows that GraphPipe outperforms existing pipeline-parallel systems such as PipeDream and Piper by up to 1.6X. GraphPipe also reduces the search time by 9-21X compared to PipeDream and Piper.

This study addresses the challenge of social bipedal navigation in a dynamic, human-crowded environment, a research area largely underexplored in legged robot navigation. We present a zonotope-based framework that couples prediction and motion planning for a bipedal ego-agent to account for bidirectional influence with the surrounding pedestrians. This framework incorporates a Social Zonotope Network (SZN), a neural network that predicts future pedestrian reachable sets and plans future socially acceptable reachable set for the ego-agent. SZN generates the reachable sets as zonotopes for efficient reachability-based planning, collision checking, and online uncertainty parameterization. Locomotion-specific losses are added to the SZN training process to adhere to the dynamic limits of the bipedal robot that are not explicitly present in the human crowds data set. These loss functions enable the SZN to generate locomotion paths that are more dynamically feasible for improved tracking. SZN is integrated with a Model Predictive Controller (SZN-MPC) for footstep planning for our bipedal robot Digit. SZN-MPC solves for collision-free trajectory by optimizing through SZN's gradients. and Our results demonstrate the framework's effectiveness in producing a socially acceptable path, with consistent locomotion velocity, and optimality. The SZN-MPC framework is validated with extensive simulations and hardware experiments.

The finite-difference time-domain (FDTD) method, which is important in photonic hardware design flow, is widely adopted to solve time-domain Maxwell equations. However, FDTD is known for its prohibitive runtime cost, taking minutes to hours to simulate a single device. Recently, AI has been applied to realize orders-of-magnitude speedup in partial differential equation (PDE) solving. However, AI-based FDTD solvers for photonic devices have not been clearly formulated. Directly applying off-the-shelf models to predict the optical field dynamics shows unsatisfying fidelity and efficiency since the model primitives are agnostic to the unique physical properties of Maxwell equations and lack algorithmic customization. In this work, we thoroughly investigate the synergy between neural operator designs and the physical property of Maxwell equations and introduce a physics-inspired AI-based FDTD prediction framework PIC2O-Sim which features a causality-aware dynamic convolutional neural operator as its backbone model that honors the space-time causality constraints via careful receptive field configuration and explicitly captures the permittivity-dependent light propagation behavior via an efficient dynamic convolution operator. Meanwhile, we explore the trade-offs among prediction scalability, fidelity, and efficiency via a multi-stage partitioned time-bundling technique in autoregressive prediction. Multiple key techniques have been introduced to mitigate iterative error accumulation while maintaining efficiency advantages during autoregressive field prediction. Extensive evaluations on three challenging photonic device simulation tasks have shown the superiority of our PIC2O-Sim method, showing 51.2% lower roll-out prediction error, 23.5 times fewer parameters than state-of-the-art neural operators, providing 300-600x higher simulation speed than an open-source FDTD numerical solver.

In a post-ChatGPT world, this paper explores the potential of leveraging scalable artificial intelligence for scientific discovery. We propose that scaling up artificial intelligence on high-performance computing platforms is essential to address such complex problems. This perspective focuses on scientific use cases like cognitive simulations, large language models for scientific inquiry, medical image analysis, and physics-informed approaches. The study outlines the methodologies needed to address such challenges at scale on supercomputers or the cloud and provides exemplars of such approaches applied to solve a variety of scientific problems. In light of ChatGPT's growing popularity, the transformative potential of AI in science becomes increasingly evident. Although a number of recent articles highlight the transformative power of AI in science [1, 2, 3], few provide specifics how to implement such methods at scale on supercomputers. Using ChatGPT as an archetype, we argue that the success of such complex AI models results from two primary advancements: (1) the development of the transformer architecture, (2) the ability to train on vast amounts of internet-scale data. This process represents a broader trend within the field of AI where combining massive amounts of training data with large-scale computational resources becomes the foundation of scientific breakthroughs. Several examples underscore the integral role of using large-scale computational resources and colossal amounts of data to achieve scientific breakthroughs. For instance, Khan et al. [4] used AI and large-scale computing for advanced models of black hole mergers, leveraging a dataset of 14 million waveforms on the Summit supercomputer. Riley et al. [5] made significant progress towards the understanding the physics of stratified fluid turbulence by being able to model the Prandtl number of seven, which represents ocean water at 20 Such simulations required being simulated using four trillion grid points, which required petabytes of storage [6].