pwc-archive/papers-with-abstracts huggingface dataset:
MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows
Authors: Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou, Peikun Zheng, Yuxinxin Chen, Mario Barbatti, Olexandr Isayev, Cheng Wang, Bao-Xin Xue, Max Pinheiro Jr, Yuming Su, Yiheng Dai, Yangtao Chen, Lina Zhang, Shuang Zhang, Arif Ullah, Quanhao Zhang, Yanchi Ou
Date: 2023-10-31 00:00:00
Tasks: Cloud Computing, Computational chemistry

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.
Interactive Multi-fidelity Learning for Cost-effective Adaptation of Language Model with Sparse Human Supervision
Date: 2023-10-31 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Informativeness, Knowledge Distillation, Language Modeling, Language Modelling, Misinformation

Large language models (LLMs) have demonstrated remarkable capabilities in various tasks. However, their suitability for domain-specific tasks, is limited due to their immense scale at deployment, susceptibility to misinformation, and more importantly, high data annotation costs. We propose a novel Interactive Multi-Fidelity Learning (IMFL) framework for the cost-effective development of small domain-specific LMs under limited annotation budgets. Our approach formulates the domain-specific fine-tuning process as a multi-fidelity learning problem, focusing on identifying the optimal acquisition strategy that balances between low-fidelity automatic LLM annotations and high-fidelity human annotations to maximize model performance. We further propose an exploration-exploitation query strategy that enhances annotation diversity and informativeness, incorporating two innovative designs: 1) prompt retrieval that selects in-context examples from human-annotated samples to improve LLM annotation, and 2) variable batch size that controls the order for choosing each fidelity to facilitate knowledge distillation, ultimately enhancing annotation quality. Extensive experiments on financial and medical tasks demonstrate that IMFL achieves superior performance compared with single fidelity annotations. Given a limited budget of human annotation, IMFL significantly outperforms the human annotation baselines in all four tasks and achieves very close performance as human annotations on two of the tasks. These promising results suggest that the high human annotation costs in domain-specific tasks can be significantly reduced by employing IMFL, which utilizes fewer human annotations, supplemented with cheaper and faster LLM (e.g., GPT-3.5) annotations to achieve comparable performance.
Unlearn What You Want to Forget: Efficient Unlearning for LLMs
Authors: Jiaao Chen, Diyi Yang
Date: 2023-10-31 00:00:00

Large language models (LLMs) have achieved significant progress from pre-training on and memorizing a wide range of textual data, however, this process might suffer from privacy issues and violations of data protection regulations. As a result, the ability to easily remove data related to individual users from such models while not deteriorating their predictive quality after the removal becomes increasingly important. To address these issues, in this work, we propose an efficient unlearning framework that could efficiently update LLMs without having to retrain the whole model after data removals, by introducing lightweight unlearning layers learned with a selective teacher-student objective into the transformers. In addition, we introduce a fusion mechanism to effectively combine different unlearning layers that learns to forget different sets of data to handle a sequence of forgetting operations. Experiments on classification and generation tasks demonstrate the effectiveness of our proposed methods compared to the state-of-the-art baselines.
Decision-Making for Autonomous Vehicles with Interaction-Aware Behavioral Prediction and Social-Attention Neural Network
Authors: Xiao Li, Kaiwen Liu, H. Eric Tseng, Anouck Girard, Ilya Kolmanovsky
Date: 2023-10-31 00:00:00
Tasks: Autonomous Vehicles, Decision Making, Trajectory Prediction

Autonomous vehicles need to accomplish their tasks while interacting with human drivers in traffic. It is thus crucial to equip autonomous vehicles with artificial reasoning to better comprehend the intentions of the surrounding traffic, thereby facilitating the accomplishments of the tasks. In this work, we propose a behavioral model that encodes drivers' interacting intentions into latent social-psychological parameters. Leveraging a Bayesian filter, we develop a receding-horizon optimization-based controller for autonomous vehicle decision-making which accounts for the uncertainties in the interacting drivers' intentions. For online deployment, we design a neural network architecture based on the attention mechanism which imitates the behavioral model with online estimated parameter priors. We also propose a decision tree search algorithm to solve the decision-making problem online. The proposed behavioral model is then evaluated in terms of its capabilities for real-world trajectory prediction. We further conduct extensive evaluations of the proposed decision-making module, in forced highway merging scenarios, using both simulated environments and real-world traffic datasets. The results demonstrate that our algorithms can complete the forced merging tasks in various traffic conditions while ensuring driving safety.
EELBERT: Tiny Models through Dynamic Embeddings
Authors: Gabrielle Cohn, Rishika Agarwal, Deepanshu Gupta, Siddharth Patwardhan
Date: 2023-10-31 00:00:00

We introduce EELBERT, an approach for compression of transformer-based models (e.g., BERT), with minimal impact on the accuracy of downstream tasks. This is achieved by replacing the input embedding layer of the model with dynamic, i.e. on-the-fly, embedding computations. Since the input embedding layer accounts for a significant fraction of the model size, especially for the smaller BERT variants, replacing this layer with an embedding computation function helps us reduce the model size significantly. Empirical evaluation on the GLUE benchmark shows that our BERT variants (EELBERT) suffer minimal regression compared to the traditional BERT models. Through this approach, we are able to develop our smallest model UNO-EELBERT, which achieves a GLUE score within 4% of fully trained BERT-tiny, while being 15x smaller (1.2 MB) in size.
Contrastive Difference Predictive Coding
Authors: Chongyi Zheng, Ruslan Salakhutdinov, Benjamin Eysenbach
Date: 2023-10-31 00:00:00
Tasks: Representation Learning, Time Series

Predicting and reasoning about the future lie at the heart of many time-series questions. For example, goal-conditioned reinforcement learning can be viewed as learning representations to predict which states are likely to be visited in the future. While prior methods have used contrastive predictive coding to model time series data, learning representations that encode long-term dependencies usually requires large amounts of data. In this paper, we introduce a temporal difference version of contrastive predictive coding that stitches together pieces of different time series data to decrease the amount of data required to learn predictions of future events. We apply this representation learning method to derive an off-policy algorithm for goal-conditioned RL. Experiments demonstrate that, compared with prior RL methods, ours achieves $2 \times$ median improvement in success rates and can better cope with stochastic environments. In tabular settings, we show that our method is about $20 \times$ more sample efficient than the successor representation and $1500 \times$ more sample efficient than the standard (Monte Carlo) version of contrastive predictive coding.
Efficient Classification of Student Help Requests in Programming Courses Using Large Language Models
Authors: Jaromir Savelka, Paul Denny, Mark Liffiton, Brad Sheese
Date: 2023-10-31 00:00:00

The accurate classification of student help requests with respect to the type of help being sought can enable the tailoring of effective responses. Automatically classifying such requests is non-trivial, but large language models (LLMs) appear to offer an accessible, cost-effective solution. This study evaluates the performance of the GPT-3.5 and GPT-4 models for classifying help requests from students in an introductory programming class. In zero-shot trials, GPT-3.5 and GPT-4 exhibited comparable performance on most categories, while GPT-4 outperformed GPT-3.5 in classifying sub-categories for requests related to debugging. Fine-tuning the GPT-3.5 model improved its performance to such an extent that it approximated the accuracy and consistency across categories observed between two human raters. Overall, this study demonstrates the feasibility of using LLMs to enhance educational systems through the automated classification of student needs.
Plagiarism and AI Assistance Misuse in Web Programming: Unfair Benefits and Characteristics
Authors: Oscar Karnalim, Hapnes Toba, Meliana Christianti Johan, Erico Darmawan Handoyo, Yehezkiel David Setiawan, Josephine Alvina Luwia
Date: 2023-10-31 00:00:00

In programming education, plagiarism and misuse of artificial intelligence (AI) assistance are emerging issues. However, not many relevant studies are focused on web programming. We plan to develop automated tools to help instructors identify both misconducts. To fully understand the issues, we conducted a controlled experiment to observe the unfair benefits and the characteristics. We compared student performance in completing web programming tasks independently, with a submission to plagiarize, and with the help of AI assistance (ChatGPT). Our study shows that students who are involved in such misconducts get comparable test marks with less completion time. Plagiarized submissions are similar to the independent ones except in trivial aspects such as color and identifier names. AI-assisted submissions are more complex, making them less readable. Students believe AI assistance could be useful given proper acknowledgment of the use, although they are not convinced with readability and correctness of the solutions.
Data Market Design through Deep Learning
Date: 2023-10-31 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Deep Learning

The $\textit{data market design}$ problem is a problem in economic theory to find a set of signaling schemes (statistical experiments) to maximize expected revenue to the information seller, where each experiment reveals some of the information known to a seller and has a corresponding price [Bergemann et al., 2018]. Each buyer has their own decision to make in a world environment, and their subjective expected value for the information associated with a particular experiment comes from the improvement in this decision and depends on their prior and value for different outcomes. In a setting with multiple buyers, a buyer's expected value for an experiment may also depend on the information sold to others [Bonatti et al., 2022]. We introduce the application of deep learning for the design of revenue-optimal data markets, looking to expand the frontiers of what can be understood and achieved. Relative to earlier work on deep learning for auction design [D\"utting et al., 2023], we must learn signaling schemes rather than allocation rules and handle $\textit{obedience constraints}$ $-$ these arising from modeling the downstream actions of buyers $-$ in addition to incentive constraints on bids. Our experiments demonstrate that this new deep learning framework can almost precisely replicate all known solutions from theory, expand to more complex settings, and be used to establish the optimality of new designs for data markets and make conjectures in regard to the structure of optimal designs.
Evaluating Neural Language Models as Cognitive Models of Language Acquisition
Authors: Héctor Javier Vázquez Martínez, Annika Lea Heuser, Charles Yang, Jordan Kodner
Date: 2023-10-31 00:00:00
Tasks: Diversity, Language Acquisition

The success of neural language models (LMs) on many technological tasks has brought about their potential relevance as scientific theories of language despite some clear differences between LM training and child language acquisition. In this paper we argue that some of the most prominent benchmarks for evaluating the syntactic capacities of LMs may not be sufficiently rigorous. In particular, we show that the template-based benchmarks lack the structural diversity commonly found in the theoretical and psychological studies of language. When trained on small-scale data modeling child language acquisition, the LMs can be readily matched by simple baseline models. We advocate for the use of the readily available, carefully curated datasets that have been evaluated for gradient acceptability by large pools of native speakers and are designed to probe the structural basis of grammar specifically. On one such dataset, the LI-Adger dataset, LMs evaluate sentences in a way inconsistent with human language users. We conclude with suggestions for better connecting LMs with the empirical study of child language acquisition.
Integrating Summarization and Retrieval for Enhanced Personalization via Large Language Models
Authors: Chris Richardson, Yao Zhang, Kellen Gillespie, Sudipta Kar, Arshdeep Singh, Zeynab Raeesy, Omar Zia Khan, Abhinav Sethy
Date: 2023-10-30 00:00:00
Tasks: Language Modelling, Retrieval

Personalization, the ability to tailor a system to individual users, is an essential factor in user experience with natural language processing (NLP) systems. With the emergence of Large Language Models (LLMs), a key question is how to leverage these models to better personalize user experiences. To personalize a language model's output, a straightforward approach is to incorporate past user data into the language model prompt, but this approach can result in lengthy inputs exceeding limitations on input length and incurring latency and cost issues. Existing approaches tackle such challenges by selectively extracting relevant user data (i.e. selective retrieval) to construct a prompt for downstream tasks. However, retrieval-based methods are limited by potential information loss, lack of more profound user understanding, and cold-start challenges. To overcome these limitations, we propose a novel summary-augmented approach by extending retrieval-augmented personalization with task-aware user summaries generated by LLMs. The summaries can be generated and stored offline, enabling real-world systems with runtime constraints like voice assistants to leverage the power of LLMs. Experiments show our method with 75% less of retrieved user data is on-par or outperforms retrieval augmentation on most tasks in the LaMP personalization benchmark. We demonstrate that offline summarization via LLMs and runtime retrieval enables better performance for personalization on a range of tasks under practical constraints.
Vignat: Vulnerability identification by learning code semantics via graph attention networks
Authors: Shuo Liu, Gail Kaiser
Date: 2023-10-30 00:00:00
Tasks: Graph Attention, Vulnerability Detection

Vulnerability identification is crucial to protect software systems from attacks for cyber-security. However, huge projects have more than millions of lines of code, and the complex dependencies make it hard to carry out traditional static and dynamic methods. Furthermore, the semantic structure of various types of vulnerabilities differs greatly and may occur simultaneously, making general rule-based methods difficult to extend. In this paper, we propose \textit{Vignat}, a novel attention-based framework for identifying vulnerabilities by learning graph-level semantic representations of code. We represent codes with code property graphs (CPGs) in fine grain and use graph attention networks (GATs) for vulnerability detection. The results show that Vignat is able to achieve $57.38\%$ accuracy on reliable datasets derived from popular C libraries. Furthermore, the interpretability of our GATs provides valuable insights into vulnerability patterns.
Concept Alignment as a Prerequisite for Value Alignment
Authors: Sunayana Rane, Mark Ho, Ilia Sucholutsky, Thomas L. Griffiths
Date: 2023-10-30 00:00:00
Tasks: Concept Alignment

Value alignment is essential for building AI systems that can safely and reliably interact with people. However, what a person values -- and is even capable of valuing -- depends on the concepts that they are currently using to understand and evaluate what happens in the world. The dependence of values on concepts means that concept alignment is a prerequisite for value alignment -- agents need to align their representation of a situation with that of humans in order to successfully align their values. Here, we formally analyze the concept alignment problem in the inverse reinforcement learning setting, show how neglecting concept alignment can lead to systematic value mis-alignment, and describe an approach that helps minimize such failure modes by jointly reasoning about a person's concepts and values. Additionally, we report experimental results with human participants showing that humans reason about the concepts used by an agent when acting intentionally, in line with our joint reasoning model.
Constrained Hierarchical Monte Carlo Belief-State Planning
Authors: Arec Jamgochian, Hugo Buurmeijer, Kyle H. Wray, Anthony Corso, Mykel J. Kochenderfer
Date: 2023-10-30 00:00:00

Optimal plans in Constrained Partially Observable Markov Decision Processes (CPOMDPs) maximize reward objectives while satisfying hard cost constraints, generalizing safe planning under state and transition uncertainty. Unfortunately, online CPOMDP planning is extremely difficult in large or continuous problem domains. In many large robotic domains, hierarchical decomposition can simplify planning by using tools for low-level control given high-level action primitives (options). We introduce Constrained Options Belief Tree Search (COBeTS) to leverage this hierarchy and scale online search-based CPOMDP planning to large robotic problems. We show that if primitive option controllers are defined to satisfy assigned constraint budgets, then COBeTS will satisfy constraints anytime. Otherwise, COBeTS will guide the search towards a safe sequence of option primitives, and hierarchical monitoring can be used to achieve runtime safety. We demonstrate COBeTS in several safety-critical, constrained partially observable robotic domains, showing that it can plan successfully in continuous CPOMDPs while non-hierarchical baselines cannot.
Look At Me, No Replay! SurpriseNet: Anomaly Detection Inspired Class Incremental Learning
Authors: Anton Lee, Yaqian Zhang, Heitor Murilo Gomes, Albert Bifet, Bernhard Pfahringer
Date: 2023-10-30 00:00:00
Tasks: Anomaly Detection, class-incremental learning, Class Incremental Learning, Continual Learning, Incremental Learning

Continual learning aims to create artificial neural networks capable of accumulating knowledge and skills through incremental training on a sequence of tasks. The main challenge of continual learning is catastrophic interference, wherein new knowledge overrides or interferes with past knowledge, leading to forgetting. An associated issue is the problem of learning "cross-task knowledge," where models fail to acquire and retain knowledge that helps differentiate classes across task boundaries. A common solution to both problems is "replay," where a limited buffer of past instances is utilized to learn cross-task knowledge and mitigate catastrophic interference. However, a notable drawback of these methods is their tendency to overfit the limited replay buffer. In contrast, our proposed solution, SurpriseNet, addresses catastrophic interference by employing a parameter isolation method and learning cross-task knowledge using an auto-encoder inspired by anomaly detection. SurpriseNet is applicable to both structured and unstructured data, as it does not rely on image-specific inductive biases. We have conducted empirical experiments demonstrating the strengths of SurpriseNet on various traditional vision continual-learning benchmarks, as well as on structured data datasets. Source code made available at https://doi.org/10.5281/zenodo.8247906 and https://github.com/tachyonicClock/SurpriseNet-CIKM-23
SURF: A Generalization Benchmark for GNNs Predicting Fluid Dynamics
Authors: Stefan Künzli, Florian Grötschla, Joël Mathys, Roger Wattenhofer
Date: 2023-10-30 00:00:00

Simulating fluid dynamics is crucial for the design and development process, ranging from simple valves to complex turbomachinery. Accurately solving the underlying physical equations is computationally expensive. Therefore, learning-based solvers that model interactions on meshes have gained interest due to their promising speed-ups. However, it is unknown to what extent these models truly understand the underlying physical principles and can generalize rather than interpolate. Generalization is a key requirement for a general-purpose fluid simulator, which should adapt to different topologies, resolutions, or thermodynamic ranges. We propose SURF, a benchmark designed to test the $\textit{generalization}$ of learned graph-based fluid simulators. SURF comprises individual datasets and provides specific performance and generalization metrics for evaluating and comparing different models. We empirically demonstrate the applicability of SURF by thoroughly investigating the two state-of-the-art graph-based models, yielding new insights into their generalization.