We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional architectures in a causal multi-headed graph mechanism, to realize a generative pretrained model. The model is applied to predict secondary structure content (per-residue level and overall content), protein solubility, and sequencing tasks. Further trained on inverse tasks, the model is rendered capable of designing proteins with these properties as target features. The model is formulated as a general framework, completely prompt-based, and can be adapted for a variety of downstream tasks. We find that adding additional tasks yields emergent synergies that the model exploits in improving overall performance, beyond what would be possible by training a model on each dataset alone. Case studies are presented to validate the method, yielding protein designs specifically focused on structural proteins, but also exploring the applicability in the design of soluble, antimicrobial biomaterials. While our model is trained to ultimately perform 8 distinct tasks, with available datasets it can be extended to solve additional problems. In a broader sense, this work illustrates a form of multiscale modeling that relates a set of ultimate building blocks (here, byte-level utf8 characters that define the nature of the physical system at hand) to complex output. This materiomic scheme captures complex emergent relationships between universal building block and resulting properties via a synergizing learning capacity to express a set of potentialities embedded in the knowledge used in training, via the interplay of universality and diversity.
This PhD thesis thoroughly examines the utilization of deep learning techniques as a means to advance the algorithms employed in the monitoring and optimization of electric power systems. The first major contribution of this thesis involves the application of graph neural networks to enhance power system state estimation. The second key aspect of this thesis focuses on utilizing reinforcement learning for dynamic distribution network reconfiguration. The effectiveness of the proposed methods is affirmed through extensive experimentation and simulations.
As the size of deep learning models continues to grow, finding optimal models under memory and computation constraints becomes increasingly more important. Although usually the architecture and constituent building blocks of neural networks allow them to be used in a modular way, their training process is not aware of this modularity. Consequently, conventional neural network training lacks the flexibility to adapt the computational load of the model during inference. This paper proposes SortedNet, a generalized and scalable solution to harness the inherent modularity of deep neural networks across various dimensions for efficient dynamic inference. Our training considers a nested architecture for the sub-models with shared parameters and trains them together with the main model in a sorted and probabilistic manner. This sorted training of sub-networks enables us to scale the number of sub-networks to hundreds using a single round of training. We utilize a novel updating scheme during training that combines random sampling of sub-networks with gradient accumulation to improve training efficiency. Furthermore, the sorted nature of our training leads to a search-free sub-network selection at inference time; and the nested architecture of the resulting sub-networks leads to minimal storage requirement and efficient switching between sub-networks at inference. Our general dynamic training approach is demonstrated across various architectures and tasks, including large language models and pre-trained vision models. Experimental results show the efficacy of the proposed approach in achieving efficient sub-networks while outperforming state-of-the-art dynamic training approaches. Our findings demonstrate the feasibility of training up to 160 different sub-models simultaneously, showcasing the extensive scalability of our proposed method while maintaining 96% of the model performance.
In the past decade, the deployment of deep learning (Artificial Intelligence (AI)) methods has become pervasive across a spectrum of real-world applications, often in safety-critical contexts. This comprehensive research article rigorously investigates the ethical dimensions intricately linked to the rapid evolution of AI technologies, with a particular focus on the healthcare domain. Delving deeply, it explores a multitude of facets including transparency, adept data management, human oversight, educational imperatives, and international collaboration within the realm of AI advancement. Central to this article is the proposition of a conscientious AI framework, meticulously crafted to accentuate values of transparency, equity, answerability, and a human-centric orientation. The second contribution of the article is the in-depth and thorough discussion of the limitations inherent to AI systems. It astutely identifies potential biases and the intricate challenges of navigating multifaceted contexts. Lastly, the article unequivocally accentuates the pressing need for globally standardized AI ethics principles and frameworks. Simultaneously, it aptly illustrates the adaptability of the ethical framework proposed herein, positioned skillfully to surmount emergent challenges.
Data catalogs play a crucial role in modern data-driven organizations by facilitating the discovery, understanding, and utilization of diverse data assets. However, ensuring their quality and reliability is complex, especially in open and large-scale data environments. This paper proposes a framework to automatically determine the quality of open data catalogs, addressing the need for efficient and reliable quality assessment mechanisms. Our framework can analyze various core quality dimensions, such as accuracy, completeness, consistency, scalability, and timeliness, offer several alternatives for the assessment of compatibility and similarity across such catalogs as well as the implementation of a set of non-core quality dimensions such as provenance, readability, and licensing. The goal is to empower data-driven organizations to make informed decisions based on trustworthy and well-curated data assets. The source code that illustrates our approach can be downloaded from //www.github.com/jorge-martinez-gil/dataq/.
Game theory offers an interpretable mathematical framework for modeling multi-agent interactions. However, its applicability in real-world robotics applications is hindered by several challenges, such as unknown agents' preferences and goals. To address these challenges, we show a connection between differential games, optimal control, and energy-based models and demonstrate how existing approaches can be unified under our proposed Energy-based Potential Game formulation. Building upon this formulation, this work introduces a new end-to-end learning application that combines neural networks for game-parameter inference with a differentiable game-theoretic optimization layer, acting as an inductive bias. The experiments using simulated mobile robot pedestrian interactions and real-world automated driving data provide empirical evidence that the game-theoretic layer improves the predictive performance of various neural network backbones.
Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.
In light of the emergence of deep reinforcement learning (DRL) in recommender systems research and several fruitful results in recent years, this survey aims to provide a timely and comprehensive overview of the recent trends of deep reinforcement learning in recommender systems. We start with the motivation of applying DRL in recommender systems. Then, we provide a taxonomy of current DRL-based recommender systems and a summary of existing methods. We discuss emerging topics and open issues, and provide our perspective on advancing the domain. This survey serves as introductory material for readers from academia and industry into the topic and identifies notable opportunities for further research.
Influenced by the stunning success of deep learning in computer vision and language understanding, research in recommendation has shifted to inventing new recommender models based on neural networks. In recent years, we have witnessed significant progress in developing neural recommender models, which generalize and surpass traditional recommender models owing to the strong representation power of neural networks. In this survey paper, we conduct a systematic review on neural recommender models, aiming to summarize the field to facilitate future progress. Distinct from existing surveys that categorize existing methods based on the taxonomy of deep learning techniques, we instead summarize the field from the perspective of recommendation modeling, which could be more instructive to researchers and practitioners working on recommender systems. Specifically, we divide the work into three types based on the data they used for recommendation modeling: 1) collaborative filtering models, which leverage the key source of user-item interaction data; 2) content enriched models, which additionally utilize the side information associated with users and items, like user profile and item knowledge graph; and 3) context enriched models, which account for the contextual information associated with an interaction, such as time, location, and the past interactions. After reviewing representative works for each type, we finally discuss some promising directions in this field, including benchmarking recommender systems, graph reasoning based recommendation models, and explainable and fair recommendations for social good.
Current deep learning research is dominated by benchmark evaluation. A method is regarded as favorable if it empirically performs well on the dedicated test set. This mentality is seamlessly reflected in the resurfacing area of continual learning, where consecutively arriving sets of benchmark data are investigated. The core challenge is framed as protecting previously acquired representations from being catastrophically forgotten due to the iterative parameter updates. However, comparison of individual methods is nevertheless treated in isolation from real world application and typically judged by monitoring accumulated test set performance. The closed world assumption remains predominant. It is assumed that during deployment a model is guaranteed to encounter data that stems from the same distribution as used for training. This poses a massive challenge as neural networks are well known to provide overconfident false predictions on unknown instances and break down in the face of corrupted data. In this work we argue that notable lessons from open set recognition, the identification of statistically deviating data outside of the observed dataset, and the adjacent field of active learning, where data is incrementally queried such that the expected performance gain is maximized, are frequently overlooked in the deep learning era. Based on these forgotten lessons, we propose a consolidated view to bridge continual learning, active learning and open set recognition in deep neural networks. Our results show that this not only benefits each individual paradigm, but highlights the natural synergies in a common framework. We empirically demonstrate improvements when alleviating catastrophic forgetting, querying data in active learning, selecting task orders, while exhibiting robust open world application where previously proposed methods fail.
Due to the significance and value in human-computer interaction and natural language processing, task-oriented dialog systems are attracting more and more attention in both academic and industrial communities. In this paper, we survey recent advances and challenges in an issue-specific manner. We discuss three critical topics for task-oriented dialog systems: (1) improving data efficiency to facilitate dialog system modeling in low-resource settings, (2) modeling multi-turn dynamics for dialog policy learning to achieve better task-completion performance, and (3) integrating domain ontology knowledge into the dialog model in both pipeline and end-to-end models. We also review the recent progresses in dialog evaluation and some widely-used corpora. We believe that this survey can shed a light on future research in task-oriented dialog systems.