Chemistry experimentation is often resource- and labor-intensive. Despite the many benefits incurred by the integration of advanced and special-purpose lab equipment, many aspects of experimentation are still manually conducted by chemists, for example, polishing an electrode in electrochemistry experiments. Traditional lab automation infrastructure faces challenges when it comes to flexibly adapting to new chemistry experiments. To address this issue, we propose a human-friendly and flexible robotic system, ORGANA, that automates a diverse set of chemistry experiments. It is capable of interacting with chemists in the lab through natural language, using Large Language Models (LLMs). ORGANA keeps scientists informed by providing timely reports that incorporate statistical analyses. Additionally, it actively engages with users when necessary for disambiguation or troubleshooting. ORGANA can reason over user input to derive experiment goals, and plan long sequences of both high-level tasks and low-level robot actions while using feedback from the visual perception of the environment. It also supports scheduling and parallel execution for experiments that require resource allocation and coordination between multiple robots and experiment stations. We show that ORGANA successfully conducts a diverse set of chemistry experiments, including solubility assessment, pH measurement, recrystallization, and electrochemistry experiments. For the latter, we show that ORGANA robustly executes a long-horizon plan, comprising 19 steps executed in parallel, to characterize the electrochemical properties of quinone derivatives, a class of molecules used in rechargeable flow batteries. Our user study indicates that ORGANA significantly improves many aspects of user experience while reducing their physical workload. More details about ORGANA can be found at https://ac-rad.github.io/organa/.

Neural operators, which can act as implicit solution operators of hidden governing equations, have recently become popular tools for learning the responses of complex real-world physical systems. Nevertheless, most neural operator applications have thus far been data-driven and neglect the intrinsic preservation of fundamental physical laws in data. In this work, we introduce a novel integral neural operator architecture called the Peridynamic Neural Operator (PNO) that learns a nonlocal constitutive law from data. This neural operator provides a forward model in the form of state-based peridynamics, with objectivity and momentum balance laws automatically guaranteed. As applications, we demonstrate the expressivity and efficacy of our model in learning complex material behaviors from both synthetic and experimental data sets. We show that, owing to its ability to capture complex responses, our learned neural operator achieves improved accuracy and efficiency compared to baseline models that use predefined constitutive laws. Moreover, by preserving the essential physical laws within the neural network architecture, the PNO is robust in treating noisy data. The method shows generalizability to different domain configurations, external loadings, and discretizations.

Try to generate new bridge types using generative artificial intelligence technology. Using symmetric structured image dataset of three-span beam bridge, arch bridge, cable-stayed bridge and suspension bridge , based on Python programming language, TensorFlow and Keras deep learning platform framework , PixelCNN is constructed and trained. The model can capture the statistical structure of the images and calculate the probability distribution of the next pixel when the previous pixels are given. From the obtained latent space sampling, new bridge types different from the training dataset can be generated. PixelCNN can organically combine different structural components on the basis of human original bridge types, creating new bridge types that have a certain degree of human original ability. Autoregressive models cannot understand the meaning of the sequence, while multimodal models combine regression and autoregressive models to understand the sequence. Multimodal models should be the way to achieve artificial general intelligence in the future.

Idealized first-principles models of chemical plants can be inaccurate. An alternative is to fit a Machine Learning (ML) model directly to plant sensor data. We use a structured approach: Each unit within the plant gets represented by one ML model. After fitting the models to the data, the models are connected into a flowsheet-like directed graph. We find that for smaller plants, this approach works well, but for larger plants, the complex dynamics arising from large and nested cycles in the flowsheet lead to instabilities in the solver during model initialization. We show that a high accuracy of the single-unit models is not enough: The gradient can point in unexpected directions, which prevents the solver from converging to the correct stationary state. To address this problem, we present a way to fine-tune ML models such that initialization, even with very simple solvers, becomes robust.

This paper fundamentally reformulates economic and financial theory to include electronic currencies. The valuation of the electronic currencies will be based on macroeconomic theory and the fundamental equation of monetary policy, not the microeconomic theory of discounted cash flows. The view of electronic currency as a transactional equity associated with tangible assets of a sub-economy will be developed, in contrast to the view of stock as an equity associated mostly with intangible assets of a sub-economy. The view will be developed of the electronic currency management firm as an entity responsible for coordinated monetary (electronic currency supply and value stabilization) and fiscal (investment and operational) policies of a substantial (for liquidity of the electronic currency) sub-economy. The risk model used in the valuations and the decision-making will not be the ubiquitous, yet inappropriate, exponential risk model that leads to discount rates, but will be multi time scale models that capture the true risk. The decision-making will be approached from the perspective of true systems control based on a system response function given by the multi scale risk model and system controllers that utilize the Deep Reinforcement Learning, Generative Pretrained Transformers, and other methods of Artificial Intelligence (DRL/GPT/AI). Finally, the sub-economy will be viewed as a nonlinear complex physical system with both stable equilibriums that are associated with short-term exploitation, and unstable equilibriums that need to be stabilized with active nonlinear control based on the multi scale system response functions and DRL/GPT/AI.

The ability of graph neural networks (GNNs) to count certain graph substructures, especially cycles, is important for the success of GNNs on a wide range of tasks. It has been recently used as a popular metric for evaluating the expressive power of GNNs. Many of the proposed GNN models with provable cycle counting power are based on subgraph GNNs, i.e., extracting a bag of subgraphs from the input graph, generating representations for each subgraph, and using them to augment the representation of the input graph. However, those methods require heavy preprocessing, and suffer from high time and memory costs. In this paper, we overcome the aforementioned limitations of subgraph GNNs by proposing a novel class of GNNs -- $d$-Distance-Restricted FWL(2) GNNs, or $d$-DRFWL(2) GNNs. $d$-DRFWL(2) GNNs use node pairs whose mutual distances are at most $d$ as the units for message passing to balance the expressive power and complexity. By performing message passing among distance-restricted node pairs in the original graph, $d$-DRFWL(2) GNNs avoid the expensive subgraph extraction operations in subgraph GNNs, making both the time and space complexity lower. We theoretically show that the discriminative power of $d$-DRFWL(2) GNNs strictly increases as $d$ increases. More importantly, $d$-DRFWL(2) GNNs have provably strong cycle counting power even with $d=2$: they can count all 3, 4, 5, 6-cycles. Since 6-cycles (e.g., benzene rings) are ubiquitous in organic molecules, being able to detect and count them is crucial for achieving robust and generalizable performance on molecular tasks. Experiments on both synthetic datasets and molecular datasets verify our theory. To the best of our knowledge, our model is the most efficient GNN model to date (both theoretically and empirically) that can count up to 6-cycles.

Microsoft researchers used AI and supercomputers to narrow down 32 million potential inorganic materials to 18 promising candidates in less than a week - a screening process that could have taken more than two decades to carry out using traditional lab research methods.

Over the past decade, deep learning has proven to be a highly effective tool for learning meaningful features from raw data. However, it remains an open question how deep networks perform hierarchical feature learning across layers. In this work, we attempt to unveil this mystery by investigating the structures of intermediate features. Motivated by our empirical findings that linear layers mimic the roles of deep layers in nonlinear networks for feature learning, we explore how deep linear networks transform input data into output by investigating the output (i.e., features) of each layer after training in the context of multi-class classification problems. Toward this goal, we first define metrics to measure within-class compression and between-class discrimination of intermediate features, respectively. Through theoretical analysis of these two metrics, we show that the evolution of features follows a simple and quantitative pattern from shallow to deep layers when the input data is nearly orthogonal and the network weights are minimum-norm, balanced, and approximate low-rank: Each layer of the linear network progressively compresses within-class features at a geometric rate and discriminates between-class features at a linear rate with respect to the number of layers that data have passed through. To the best of our knowledge, this is the first quantitative characterization of feature evolution in hierarchical representations of deep linear networks. Empirically, our extensive experiments not only validate our theoretical results numerically but also reveal a similar pattern in deep nonlinear networks which aligns well with recent empirical studies. Moreover, we demonstrate the practical implications of our results in transfer learning. Our code is available at \url{https://github.com/Heimine/PNC_DLN}.

We use Koopman theory for data-driven model reduction of nonlinear dynamical systems with controls. We propose generic model structures combining delay-coordinate encoding of measurements and full-state decoding to integrate reduced Koopman modeling and state estimation. We present a deep-learning approach to train the proposed models. A case study demonstrates that our approach provides accurate control models and enables real-time capable nonlinear model predictive control of a high-purity cryogenic distillation column.

The three classes of architectures for time series prediction were tested. They differ by input layers which contain either convolutional, LSTM, or dense hypercomplex layers for 4D algebras. The input was four related Stock Market time series, and the prediction of one of them is expected. The optimization of hyperparameters related to the classes of architectures was performed in order to compare the best neural networks within the class. The results show that in most cases, the architecture with a hypercomplex dense layer provides similar MAE accuracy to other architectures, however, with considerably less trainable parameters. Thanks to it, hypercomplex neural networks can be learned and process data faster than the other tested architectures. Moreover, the order of the input time series has an impact on effectively.