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14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon

arXiv.org Artificial Intelligence

Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines.


A Data Mining Approach for Detecting Collusion in Unproctored Online Exams

arXiv.org Artificial Intelligence

Due to the precautionary measures during the COVID-19 pandemic many universities offered unproctored take-home exams. We propose methods to detect potential collusion between students and apply our approach on event log data from take-home exams during the pandemic. We find groups of students with suspiciously similar exams. In addition, we compare our findings to a proctored control group. By this, we establish a rule of thumb for evaluating which cases are "outstandingly similar", i.e., suspicious cases.


ISAC-NET: Model-driven Deep Learning for Integrated Passive Sensing and Communication

arXiv.org Artificial Intelligence

Recent advances in wireless communication with the enormous demands of sensing ability have given rise to the integrated sensing and communication (ISAC) technology, among which passive sensing plays an important role. The main challenge of passive sensing is how to achieve high sensing performance in the condition of communication demodulation errors. In this paper, we propose an ISAC network (ISAC-NET) that combines passive sensing with communication signal detection by using model-driven deep learning (DL). Dissimilar to existing passive sensing algorithms that first demodulate the transmitted symbols and then obtain passive sensing results from the demodulated symbols, ISAC-NET obtains passive sensing results and communication demodulated symbols simultaneously. Different from the data-driven DL method, we adopt the block-by-block signal processing method that divides the ISAC-NET into the passive sensing module, signal detection module and channel reconstruction module. From the simulation results, ISAC-NET obtains better communication performance than the traditional signal demodulation algorithm, which is close to OAMP-Net2. Compared to the 2D-DFT algorithm, ISAC-NET demonstrates significantly enhanced sensing performance. In summary, ISAC-NET is a promising tool for passive sensing and communication in wireless communications. This work is supported in part by the National Key Research and Development Program under Grant 2020YFA0711302, and in part by the BUPT Excellent Ph.D. Students Foundation under Grant CX2022207. Zhang is with the School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, and also with the State Key Laboratory of Networking and Switching Technology, Beijing 100876, China (email: pzhang@bupt.edu.cn).


Leveraging Large Language Models to Generate Answer Set Programs

arXiv.org Artificial Intelligence

Large language models (LLMs), such as GPT-3 and GPT-4, have demonstrated exceptional performance in various natural language processing tasks and have shown the ability to solve certain reasoning problems. However, their reasoning capabilities are limited and relatively shallow, despite the application of various prompting techniques. In contrast, formal logic is adept at handling complex reasoning, but translating natural language descriptions into formal logic is a challenging task that non-experts struggle with. This paper proposes a neuro-symbolic method that combines the strengths of large language models and answer set programming. Specifically, we employ an LLM to transform natural language descriptions of logic puzzles into answer set programs. We carefully design prompts for an LLM to convert natural language descriptions into answer set programs in a step by step manner. Surprisingly, with just a few in-context learning examples, LLMs can generate reasonably complex answer set programs. The majority of errors made are relatively simple and can be easily corrected by humans, thus enabling LLMs to effectively assist in the creation of answer set programs.


Towards Generalizable Detection of Urgency of Discussion Forum Posts

arXiv.org Artificial Intelligence

Students who take an online course, such as a MOOC, use the course's discussion forum to ask questions or reach out to instructors when encountering an issue. However, reading and responding to students' questions is difficult to scale because of the time needed to consider each message. As a result, critical issues may be left unresolved, and students may lose the motivation to continue in the course. To help address this problem, we build predictive models that automatically determine the urgency of each forum post, so that these posts can be brought to instructors' attention. This paper goes beyond previous work by predicting not just a binary decision cut-off but a post's level of urgency on a 7-point scale. First, we train and cross-validate several models on an original data set of 3,503 posts from MOOCs at University of Pennsylvania. Second, to determine the generalizability of our models, we test their performance on a separate, previously published data set of 29,604 posts from MOOCs at Stanford University. While the previous work on post urgency used only one data set, we evaluated the prediction across different data sets and courses. The best-performing model was a support vector regressor trained on the Universal Sentence Encoder embeddings of the posts, achieving an RMSE of 1.1 on the training set and 1.4 on the test set. Understanding the urgency of forum posts enables instructors to focus their time more effectively and, as a result, better support student learning.


Training Discrete Energy-Based Models with Energy Discrepancy

arXiv.org Artificial Intelligence

Training energy-based models (EBMs) on discrete spaces is challenging because sampling over such spaces can be difficult. We propose to train discrete EBMs with energy discrepancy (ED), a novel type of contrastive loss functional which only requires the evaluation of the energy function at data points and their perturbed counter parts, thus not relying on sampling strategies like Markov chain Monte Carlo (MCMC). Energy discrepancy offers theoretical guarantees for a broad class of perturbation processes of which we investigate three types: perturbations based on Bernoulli noise, based on deterministic transforms, and based on neighbourhood structures. We demonstrate their relative performance on lattice Ising models, binary synthetic data, and discrete image data sets.


Gloss Attention for Gloss-free Sign Language Translation

arXiv.org Artificial Intelligence

Most sign language translation (SLT) methods to date require the use of gloss annotations to provide additional supervision information, however, the acquisition of gloss is not easy. To solve this problem, we first perform an analysis of existing models to confirm how gloss annotations make SLT easier. We find that it can provide two aspects of information for the model, 1) it can help the model implicitly learn the location of semantic boundaries in continuous sign language videos, 2) it can help the model understand the sign language video globally. We then propose \emph{gloss attention}, which enables the model to keep its attention within video segments that have the same semantics locally, just as gloss helps existing models do. Furthermore, we transfer the knowledge of sentence-to-sentence similarity from the natural language model to our gloss attention SLT network (GASLT) to help it understand sign language videos at the sentence level. Experimental results on multiple large-scale sign language datasets show that our proposed GASLT model significantly outperforms existing methods. Our code is provided in \url{https://github.com/YinAoXiong/GASLT}.


Unconstrained Online Learning with Unbounded Losses

arXiv.org Artificial Intelligence

Algorithms for online learning typically require one or more boundedness assumptions: that the domain is bounded, that the losses are Lipschitz, or both. In this paper, we develop a new setting for online learning with unbounded domains and non-Lipschitz losses. For this setting we provide an algorithm which guarantees $R_{T}(u)\le \tilde O(G\|u\|\sqrt{T}+L\|u\|^{2}\sqrt{T})$ regret on any problem where the subgradients satisfy $\|g_{t}\|\le G+L\|w_{t}\|$, and show that this bound is unimprovable without further assumptions. We leverage this algorithm to develop new saddle-point optimization algorithms that converge in duality gap in unbounded domains, even in the absence of meaningful curvature. Finally, we provide the first algorithm achieving non-trivial dynamic regret in an unbounded domain for non-Lipschitz losses, as well as a matching lower bound. The regret of our dynamic regret algorithm automatically improves to a novel $L^{*}$ bound when the losses are smooth.


Torch-Choice: A PyTorch Package for Large-Scale Choice Modelling with Python

arXiv.org Artificial Intelligence

The $\texttt{torch-choice}$ is an open-source library for flexible, fast choice modeling with Python and PyTorch. $\texttt{torch-choice}$ provides a $\texttt{ChoiceDataset}$ data structure to manage databases flexibly and memory-efficiently. The paper demonstrates constructing a $\texttt{ChoiceDataset}$ from databases of various formats and functionalities of $\texttt{ChoiceDataset}$. The package implements two widely used models, namely the multinomial logit and nested logit models, and supports regularization during model estimation. The package incorporates the option to take advantage of GPUs for estimation, allowing it to scale to massive datasets while being computationally efficient. Models can be initialized using either R-style formula strings or Python dictionaries. We conclude with a comparison of the computational efficiencies of $\texttt{torch-choice}$ and $\texttt{mlogit}$ in R as (1) the number of observations increases, (2) the number of covariates increases, and (3) the expansion of item sets. Finally, we demonstrate the scalability of $\texttt{torch-choice}$ on large-scale datasets.


Computationally Budgeted Continual Learning: What Does Matter?

arXiv.org Artificial Intelligence

Continual Learning (CL) aims to sequentially train models on streams of incoming data that vary in distribution by preserving previous knowledge while adapting to new data. Current CL literature focuses on restricted access to previously seen data, while imposing no constraints on the computational budget for training. This is unreasonable for applications in-the-wild, where systems are primarily constrained by computational and time budgets, not storage. We revisit this problem with a large-scale benchmark and analyze the performance of traditional CL approaches in a compute-constrained setting, where effective memory samples used in training can be implicitly restricted as a consequence of limited computation. We conduct experiments evaluating various CL sampling strategies, distillation losses, and partial fine-tuning on two large-scale datasets, namely ImageNet2K and Continual Google Landmarks V2 in data incremental, class incremental, and time incremental settings. Through extensive experiments amounting to a total of over 1500 GPU-hours, we find that, under compute-constrained setting, traditional CL approaches, with no exception, fail to outperform a simple minimal baseline that samples uniformly from memory. Our conclusions are consistent in a different number of stream time steps, e.g., 20 to 200, and under several computational budgets. This suggests that most existing CL methods are particularly too computationally expensive for realistic budgeted deployment. Code for this project is available at: https://github.com/drimpossible/BudgetCL.