This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in chemical processes. We trace the evolution of AI and ML in chemical industries, delineate core ML components, and provide resources for ML beginners. A detailed discussion on various ML methods is presented, covering regression, classification, and unsupervised learning techniques, with performance metrics and examples. Ensemble methods, deep learning networks, including MLP, DNNs, RNNs, CNNs, and transformers, are explored for their growing role in chemical applications. Practical workshops guide readers through predictive modeling using advanced ML algorithms. The chapter culminates with insights into science-guided ML, advocating for a hybrid approach that enhances model accuracy. The extensive bibliography offers resources for further research and practical implementation. This chapter aims to be a thorough primer on ML's practical application in chemical engineering, particularly for polyolefin production, and sets the stage for continued learning in subsequent chapters. Please cite the original work [169,170] when referencing.

Recent models have achieved human level performance on the Stanford Question Answering Dataset when using F1 scores to evaluate the reading comprehension task. Yet, teaching machines to comprehend text has not been solved in the general case. By appending one adversarial sentence to the context paragraph, past research has shown that the F1 scores from reading comprehension models drop almost in half. In this paper, I replicate past adversarial research with a new model, ELECTRA-Small, and demonstrate that the new model's F1 score drops from 83.9% to 29.2%. To improve ELECTRA-Small's resistance to this attack, I finetune the model on SQuAD v1.1 training examples with one to five adversarial sentences appended to the context paragraph. Like past research, I find that the finetuned model on one adversarial sentence does not generalize well across evaluation datasets. However, when finetuned on four or five adversarial sentences the model attains an F1 score of more than 70% on most evaluation datasets with multiple appended and prepended adversarial sentences. The results suggest that with enough examples we can make models robust to adversarial attacks.

Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves the tensor products of irreducible representations (irreps). However, the computational complexity of such operations increases significantly as higher-order tensors are used. In this work, we propose a systematic approach to substantially accelerate the computation of the tensor products of irreps. We mathematically connect the commonly used Clebsch-Gordan coefficients to the Gaunt coefficients, which are integrals of products of three spherical harmonics. Through Gaunt coefficients, the tensor product of irreps becomes equivalent to the multiplication between spherical functions represented by spherical harmonics. This perspective further allows us to change the basis for the equivariant operations from spherical harmonics to a 2D Fourier basis. Consequently, the multiplication between spherical functions represented by a 2D Fourier basis can be efficiently computed via the convolution theorem and Fast Fourier Transforms. This transformation reduces the complexity of full tensor products of irreps from $\mathcal{O}(L^6)$ to $\mathcal{O}(L^3)$, where $L$ is the max degree of irreps. Leveraging this approach, we introduce the Gaunt Tensor Product, which serves as a new method to construct efficient equivariant operations across different model architectures. Our experiments on the Open Catalyst Project and 3BPA datasets demonstrate both the increased efficiency and improved performance of our approach.

Name tagging is a key component of Information Extraction (IE), particularly in scientific domains such as biomedicine and chemistry, where large language models (LLMs), e.g., ChatGPT, fall short. We investigate the applicability of transfer learning for enhancing a name tagging model trained in the biomedical domain (the source domain) to be used in the chemical domain (the target domain). A common practice for training such a model in a few-shot learning setting is to pretrain the model on the labeled source data, and then, to finetune it on a hand-full of labeled target examples. In our experiments we observed that such a model is prone to mis-labeling the source entities, which can often appear in the text, as the target entities. To alleviate this problem, we propose a model to transfer the knowledge from the source domain to the target domain, however, at the same time, to project the source entities and target entities into separate regions of the feature space. This diminishes the risk of mis-labeling the source entities as the target entities. Our model consists of two stages: 1) entity grouping in the source domain, which incorporates knowledge from annotated events to establish relations between entities, and 2) entity discrimination in the target domain, which relies on pseudo labeling and contrastive learning to enhance discrimination between the entities in the two domains. We carry out our extensive experiments across three source and three target datasets, and demonstrate that our method outperforms the baselines, in some scenarios by 5\% absolute value.

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for evaluating protein-molecule interactions. Recently, Reinforcement Learning (RL) has emerged as a promising approach to generating molecules with the docking score (DS) as a reward. In this work, we reproduce, scrutinize and improve the recent RL model for molecule generation called FREED (Yang et al., 2021). Extensive evaluation of the proposed method reveals several limitations and challenges despite the outstanding results reported for three target proteins. Our contributions include fixing numerous implementation bugs and simplifying the model while increasing its quality, significantly extending experiments, and conducting an accurate comparison with current state-of-the-art methods for protein-conditioned molecule generation. We show that the resulting fixed model is capable of producing molecules with superior docking scores compared to alternative approaches.

An underdeveloped capability in soft robotics is proprioceptive feedback control, where soft actuators can be sensed and controlled using only sensors on the robot's body. Additionally, soft actuators are often unable to support human-scale loads due to the extremely compliant materials in use. Developing both feedback control and the ability to actuate under large loads (e.g. 500 N) are key capacities required to move soft robotics into everyday applications. In this work, we independently demonstrate these key factors towards controlling and actuating human-scale loads: proprioceptive (embodied) feedback control of a soft, pneumatically-actuated origami robot; and actuation of these origami origami robots under a person's weight in an open-loop configuration. In both demonstrations, the actuators are controlled by internal fluidic pressure. Capacitive sensors patterned onto the robot provide position estimation and serve as input to a feedback controller. We demonstrate position control of a single actuator during stepped setpoints and sinusoidal trajectory following, with root mean square error (RMSE) below 4 mm. We also showcase the actuator's potential towards human-scale robotics as an "origami balance board" by joining three actuators into an open-loop controlled system with a platform that varies its height, roll, and pitch. This work contributes to the field of soft robotics by demonstrating closed-loop feedback position control without visual tracking as an input and lightweight, soft actuators that can support a person's weight. The project repository, including videos, CAD files, and ROS code, is available at https://parses-lab.github.io/kresling_control.

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (e.g., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines. Our codes and checkpoints can be found at https://github.com/acharkq/MolCA.

Progress has been made to innovate printing materials and printing processes, in terms of building blocks, joining mechanisms, forms of control, and transformation methods. Typically, material forms for 3D printing include solid filaments, wires, liquid resins, powders, and sheets (1). These feedstocks are transformed into discrete building units (such as droplets and lines) and placed, deposited, or solidified at designated locations for layer-by-layer manufacturing. However, 3D printing of continuous and flexible tape (with the geometric form in between filaments and sheets) without breaking or transformation remains underexplored and challenging. In the composite manufacturing industry, carbon fiber prepreg tapes are widely used for placement, which is called automated tape placement/laying (ATP/ATL) (3). Such ATP systems generally use heat and pressure to consolidate the composite materials (4, 5). However, ATP/ATL systems are typically mounted with large-scale gantry systems or robotic arms (4, 6-8). Such approaches require high capital investment and complex heavy equipment, which is not easily accessible to general researchers and difficult to integrate with desktop-scale 3D printing technologies.

Over the last decade, several regulatory bodies have started requiring the disclosure of non-financial information from publicly listed companies, in light of the investors' increasing attention to Environmental, Social, and Governance (ESG) issues. Publicly released information on sustainability practices is often disclosed in diverse, unstructured, and multi-modal documentation. This poses a challenge in efficiently gathering and aligning the data into a unified framework to derive insights related to Corporate Social Responsibility (CSR). Thus, using Information Extraction (IE) methods becomes an intuitive choice for delivering insightful and actionable data to stakeholders. In this study, we employ Large Language Models (LLMs), In-Context Learning, and the Retrieval-Augmented Generation (RAG) paradigm to extract structured insights related to ESG aspects from companies' sustainability reports. We then leverage graph-based representations to conduct statistical analyses concerning the extracted insights. These analyses revealed that ESG criteria cover a wide range of topics, exceeding 500, often beyond those considered in existing categorizations, and are addressed by companies through a variety of initiatives. Moreover, disclosure similarities emerged among companies from the same region or sector, validating ongoing hypotheses in the ESG literature. Lastly, by incorporating additional company attributes into our analyses, we investigated which factors impact the most on companies' ESG ratings, showing that ESG disclosure affects the obtained ratings more than other financial or company data.

Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.