pwc-archive/papers-with-abstracts huggingface dataset:
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning
Authors: Cameron Diao, Kaixiong Zhou, Zirui Liu, Xiao Huang, Xia Hu
Date: 2022-12-20 00:00:00
Tasks: Molecular Property Prediction, molecular representation, Property Prediction, Representation Learning, Self-Supervised Learning

Molecular representation learning is crucial for the problem of molecular property prediction, where graph neural networks (GNNs) serve as an effective solution due to their structure modeling capabilities. Since labeled data is often scarce and expensive to obtain, it is a great challenge for GNNs to generalize in the extensive molecular space. Recently, the training paradigm of "pre-train, fine-tune" has been leveraged to improve the generalization capabilities of GNNs. It uses self-supervised information to pre-train the GNN, and then performs fine-tuning to optimize the downstream task with just a few labels. However, pre-training does not always yield statistically significant improvement, especially for self-supervised learning with random structural masking. In fact, the molecular structure is characterized by motif subgraphs, which are frequently occurring and influence molecular properties. To leverage the task-related motifs, we propose a novel paradigm of "pre-train, prompt, fine-tune" for molecular representation learning, named molecule continuous prompt tuning (MolCPT). MolCPT defines a motif prompting function that uses the pre-trained model to project the standalone input into an expressive prompt. The prompt effectively augments the molecular graph with meaningful motifs in the continuous representation space; this provides more structural patterns to aid the downstream classifier in identifying molecular properties. Extensive experiments on several benchmark datasets show that MolCPT efficiently generalizes pre-trained GNNs for molecular property prediction, with or without a few fine-tuning steps.
Resonant Anomaly Detection with Multiple Reference Datasets
Authors: Mayee F. Chen, Benjamin Nachman, Frederic Sala
Date: 2022-12-20 00:00:00
Tasks: Anomaly Detection

An important class of techniques for resonant anomaly detection in high energy physics builds models that can distinguish between reference and target datasets, where only the latter has appreciable signal. Such techniques, including Classification Without Labels (CWoLa) and Simulation Assisted Likelihood-free Anomaly Detection (SALAD) rely on a single reference dataset. They cannot take advantage of commonly-available multiple datasets and thus cannot fully exploit available information. In this work, we propose generalizations of CWoLa and SALAD for settings where multiple reference datasets are available, building on weak supervision techniques. We demonstrate improved performance in a number of settings with realistic and synthetic data. As an added benefit, our generalizations enable us to provide finite-sample guarantees, improving on existing asymptotic analyses.
Task Ambiguity in Humans and Language Models
Authors: Alex Tamkin, Kunal Handa, Avash Shrestha, Noah Goodman
Date: 2022-12-20 00:00:00

Language models have recently achieved strong performance across a wide range of NLP benchmarks. However, unlike benchmarks, real world tasks are often poorly specified, and agents must deduce the user's intended behavior from a combination of context, instructions, and examples. We investigate how both humans and models behave in the face of such task ambiguity by proposing AmbiBench, a new benchmark of six ambiguously-specified classification tasks. We evaluate humans and models on AmbiBench by seeing how well they identify the intended task using 1) instructions with varying degrees of ambiguity, and 2) different numbers of labeled examples. We find that the combination of model scaling (to 175B parameters) and training with human feedback data enables models to approach or exceed the accuracy of human participants across tasks, but that either one alone is not sufficient. In addition, we show how to dramatically improve the accuracy of language models trained without large-scale human feedback training by finetuning on a small number of ambiguous in-context examples, providing a promising direction for teaching models to generalize well in the face of ambiguity.
Material Property Prediction using Graphs based on Generically Complete Isometry Invariants
Authors: Jonathan Balasingham, Viktor Zamaraev, Vitaliy Kurlin
Date: 2022-12-19 00:00:00
Tasks: Property Prediction, Translation

The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous descriptors that allow false negatives or false positives. This ambiguity was resolved by the ultra-fast Pointwise Distance Distribution (PDD), which distinguished all periodic structures in the world's largest collection of real materials (Cambridge Structural Database). The state-of-the-art results in property predictions were previously achieved by graph neural networks based on various graph representations of periodic crystals, including the Crystal Graph with vertices at all atoms in a crystal unit cell. This work adapts the Pointwise Distance Distribution for a simpler graph whose vertex set is not larger than the asymmetric unit of a crystal structure. The new Distribution Graph reduces mean-absolute-error by 0.6\%-12\% while having 44\%-88\% of the number of vertices when compared to the crystal graph when applied on the Materials Project and Jarvis-DFT datasets using CGCNN and ALIGNN. Methods for hyper-parameters selection for the graph are backed by the theoretical results of the Pointwise Distance Distribution and are then experimentally justified.
Anticancer Peptides Classification using Kernel Sparse Representation Classifier
Authors: Ehtisham Fazal, Muhammad Sohail Ibrahim, Seongyong Park, Imran Naseem, Abdul Wahab
Date: 2022-12-19 00:00:00
Tasks: Classification, Dimensionality Reduction

Cancer is one of the most challenging diseases because of its complexity, variability, and diversity of causes. It has been one of the major research topics over the past decades, yet it is still poorly understood. To this end, multifaceted therapeutic frameworks are indispensable. \emph{Anticancer peptides} (ACPs) are the most promising treatment option, but their large-scale identification and synthesis require reliable prediction methods, which is still a problem. In this paper, we present an intuitive classification strategy that differs from the traditional \emph{black box} method and is based on the well-known statistical theory of \emph{sparse-representation classification} (SRC). Specifically, we create over-complete dictionary matrices by embedding the \emph{composition of the K-spaced amino acid pairs} (CKSAAP). Unlike the traditional SRC frameworks, we use an efficient \emph{matching pursuit} solver instead of the computationally expensive \emph{basis pursuit} solver in this strategy. Furthermore, the \emph{kernel principal component analysis} (KPCA) is employed to cope with non-linearity and dimension reduction of the feature space whereas the \emph{synthetic minority oversampling technique} (SMOTE) is used to balance the dictionary. The proposed method is evaluated on two benchmark datasets for well-known statistical parameters and is found to outperform the existing methods. The results show the highest sensitivity with the most balanced accuracy, which might be beneficial in understanding structural and chemical aspects and developing new ACPs. The Google-Colab implementation of the proposed method is available at the author's GitHub page (\href{https://github.com/ehtisham-Fazal/ACP-Kernel-SRC}{https://github.com/ehtisham-fazal/ACP-Kernel-SRC}).
Chatbots in a Botnet World
Authors: Forrest McKee, David Noever
Date: 2022-12-18 00:00:00

Question-and-answer formats provide a novel experimental platform for investigating cybersecurity questions. Unlike previous chatbots, the latest ChatGPT model from OpenAI supports an advanced understanding of complex coding questions. The research demonstrates thirteen coding tasks that generally qualify as stages in the MITRE ATT&CK framework, ranging from credential access to defense evasion. With varying success, the experimental prompts generate examples of keyloggers, logic bombs, obfuscated worms, and payment-fulfilled ransomware. The empirical results illustrate cases that support the broad gain of functionality, including self-replication and self-modification, evasion, and strategic understanding of complex cybersecurity goals. One surprising feature of ChatGPT as a language-only model centers on its ability to spawn coding approaches that yield images that obfuscate or embed executable programming steps or links.
Balanced Split: A new train-test data splitting strategy for imbalanced datasets
Authors: Azal Ahmad Khan
Date: 2022-12-17 00:00:00
Tasks: Data Augmentation, Ensemble Learning

Classification data sets with skewed class proportions are called imbalanced. Class imbalance is a problem since most machine learning classification algorithms are built with an assumption of equal representation of all classes in the training dataset. Therefore to counter the class imbalance problem, many algorithm-level and data-level approaches have been developed. These mainly include ensemble learning and data augmentation techniques. This paper shows a new way to counter the class imbalance problem through a new data-splitting strategy called balanced split. Data splitting can play an important role in correctly classifying imbalanced datasets. We show that the commonly used data-splitting strategies have some disadvantages, and our proposed balanced split has solved those problems.
Reservoir Computing Using Complex Systems
Authors: N. Rasha Shanaz, K. Murali, P. Muruganandam
Date: 2022-12-17 00:00:00
Tasks: Time Series, Time Series Analysis

Reservoir Computing is an emerging machine learning framework which is a versatile option for utilising physical systems for computation. In this paper, we demonstrate how a single node reservoir, made of a simple electronic circuit, can be employed for computation and explore the available options to improve the computational capability of the physical reservoirs. We build a reservoir computing system using a memristive chaotic oscillator as the reservoir. We choose two of the available hyperparameters to find the optimal working regime for the reservoir, resulting in two reservoir versions. We compare the performance of both the reservoirs in a set of three non-temporal tasks: approximating two non-chaotic polynomials and a chaotic trajectory of the Lorenz time series. We also demonstrate how the dynamics of the physical system plays a direct role in the reservoir's hyperparameters and hence in the reservoir's prediction ability.
Entropy- and Distance-Based Predictors From GPT-2 Attention Patterns Predict Reading Times Over and Above GPT-2 Surprisal
Authors: Byung-Doh Oh, William Schuler
Date: 2022-12-21 00:00:00
Tasks: Informativeness, Language Modelling, Retrieval

Transformer-based large language models are trained to make predictions about the next word by aggregating representations of previous tokens through their self-attention mechanism. In the field of cognitive modeling, such attention patterns have recently been interpreted as embodying the process of cue-based retrieval, in which attention over multiple targets is taken to generate interference and latency during retrieval. Under this framework, this work first defines an entropy-based predictor that quantifies the diffuseness of self-attention, as well as distance-based predictors that capture the incremental change in attention patterns across timesteps. Moreover, following recent studies that question the informativeness of attention weights, we also experiment with alternative methods for incorporating vector norms into attention weights. Regression experiments using predictors calculated from the GPT-2 language model show that these predictors deliver a substantially better fit to held-out self-paced reading and eye-tracking data over a rigorous baseline including GPT-2 surprisal. Additionally, the distance-based predictors generally demonstrated higher predictive power, with effect sizes of up to 6.59 ms per standard deviation on self-paced reading times (compared to 2.82 ms for surprisal) and 1.05 ms per standard deviation on eye-gaze durations (compared to 3.81 ms for surprisal).
Universal versus system-specific features of punctuation usage patterns in~major Western~languages
Authors: Tomasz Stanisz, Stanislaw Drozdz, Jaroslaw Kwapien
Date: 2022-12-21 00:00:00
Tasks: Navigate

The celebrated proverb that "speech is silver, silence is golden" has a long multinational history and multiple specific meanings. In written texts punctuation can in fact be considered one of its manifestations. Indeed, the virtue of effectively speaking and writing involves - often decisively - the capacity to apply the properly placed breaks. In the present study, based on a large corpus of world-famous and representative literary texts in seven major Western languages, it is shown that the distribution of intervals between consecutive punctuation marks in almost all texts can universally be characterised by only two parameters of the discrete Weibull distribution which can be given an intuitive interpretation in terms of the so-called hazard function. The values of these two parameters tend to be language-specific, however, and even appear to navigate translations. The properties of the computed hazard functions indicate that among the studied languages, English turns out to be the least constrained by the necessity to place a consecutive punctuation mark to partition a sequence of words. This may suggest that when compared to other studied languages, English is more flexible, in the sense of allowing longer uninterrupted sequences of words. Spanish reveals similar tendency to only a bit lesser extent.
Computer says "No": The Case Against Empathetic Conversational AI
Authors: Alba Curry, Amanda Cercas Curry
Date: 2022-12-21 00:00:00

Emotions are an integral part of human cognition and they guide not only our understanding of the world but also our actions within it. As such, whether we soothe or flame an emotion is not inconsequential. Recent work in conversational AI has focused on responding empathetically to users, validating and soothing their emotions without a real basis. This AI-aided emotional regulation can have negative consequences for users and society, tending towards a one-noted happiness defined as only the absence of "negative" emotions. We argue that we must carefully consider whether and how to respond to users' emotions.
Parallel Context Windows for Large Language Models
Authors: Nir Ratner, Yoav Levine, Yonatan Belinkov, Ori Ram, Inbal Magar, Omri Abend, Ehud Karpas, Amnon Shashua, Kevin Leyton-Brown, Yoav Shoham
Date: 2022-12-21 00:00:00
Tasks: In-Context Learning, Playing the Game of 2048, Question Answering, Retrieval

When applied to processing long text, Large Language Models (LLMs) are limited by their context window. Existing efforts to address this limitation involve training specialized architectures, and cannot be easily applied to off-the-shelf LLMs. We present Parallel Context Windows (PCW), a method that alleviates the context window restriction for any off-the-shelf LLM without further training. The key to the approach is to carve a long context into chunks (``windows''), restrict the attention mechanism to apply only within each window, and re-use the positional embeddings across the windows. Our main results test the PCW approach on in-context learning with models that range in size between 750 million and 178 billion parameters, and show substantial improvements for tasks with diverse input and output spaces. We show additional benefits in other settings where long context windows may be beneficial: multi-hop questions and retrieval-augmented question answering with multiple retrieved documents. Our results highlight Parallel Context Windows as a promising method for applying off-the-shelf LLMs in a range of settings that require long text sequences. We make our code publicly available at https://github.com/ai21labs/parallel-context-windows.
Critic-Guided Decoding for Controlled Text Generation
Authors: Minbeom Kim, Hwanhee Lee, Kang Min Yoo, Joonsuk Park, Hwaran Lee, Kyomin Jung
Date: 2022-12-21 00:00:00
Tasks: Language Modeling, Language Modelling, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Text Generation

Steering language generation towards objectives or away from undesired content has been a long-standing goal in utilizing language models (LM). Recent work has demonstrated reinforcement learning and weighted decoding as effective approaches to achieve a higher level of language control and quality with pros and cons. In this work, we propose a novel critic decoding method for controlled language generation (CriticControl) that combines the strengths of reinforcement learning and weighted decoding. Specifically, we adopt the actor-critic framework to train an LM-steering critic from non-differentiable reward models. And similar to weighted decoding, our method freezes the language model and manipulates the output token distribution using called critic, improving training efficiency and stability. Evaluation of our method on three controlled generation tasks, namely topic control, sentiment control, and detoxification, shows that our approach generates more coherent and well-controlled texts than previous methods. In addition, CriticControl demonstrates superior generalization ability in zero-shot settings. Human evaluation studies also corroborate our findings.
Commentary Generation from Data Records of Multiplayer Strategy Esports Game
Authors: Zihan Wang, Naoki Yoshinaga
Date: 2022-12-21 00:00:00
Tasks: Data-to-Text Generation, Decoder, Text Generation

Esports, a sports competition on video games, has become one of the most important sporting events. Although esports play logs have been accumulated, only a small portion of them accompany text commentaries for the audience to retrieve and understand the plays. In this study, we therefore introduce the task of generating game commentaries from esports' data records. We first build large-scale esports data-to-text datasets that pair structured data and commentaries from a popular esports game, League of Legends. We then evaluate Transformer-based models to generate game commentaries from structured data records, while examining the impact of the pre-trained language models. Evaluation results on our dataset revealed the challenges of this novel task. We will release our dataset to boost potential research in the data-to-text generation community.
Resolving Indirect Referring Expressions for Entity Selection
Authors: Mohammad Javad Hosseini, Filip Radlinski, Silvia Pareti, Annie Louis
Date: 2022-12-21 00:00:00
Tasks: Language Modeling, Language Modelling

Recent advances in language modeling have enabled new conversational systems. In particular, it is often desirable for people to make choices among specified options when using such systems. We address this problem of reference resolution, when people use natural expressions to choose between the entities. For example, given the choice `Should we make a Simnel cake or a Pandan cake?' a natural response from a dialog participant may be indirect: `let's make the green one'. Such natural expressions have been little studied for reference resolution. We argue that robustly understanding such language has large potential for improving naturalness in dialog, recommendation, and search systems. We create AltEntities (Alternative Entities), a new public dataset of 42K entity pairs and expressions (referring to one entity in the pair), and develop models for the disambiguation problem. Consisting of indirect referring expressions across three domains, our corpus enables for the first time the study of how language models can be adapted to this task. We find they achieve 82%-87% accuracy in realistic settings, which while reasonable also invites further advances.
ALCAP: Alignment-Augmented Music Captioner
Authors: Zihao He, Weituo Hao, Wei-Tsung Lu, Changyou Chen, Kristina Lerman, Xuchen Song
Date: 2022-12-21 00:00:00
Tasks: Contrastive Learning, Music Captioning, Retrieval

Music captioning has gained significant attention in the wake of the rising prominence of streaming media platforms. Traditional approaches often prioritize either the audio or lyrics aspect of the music, inadvertently ignoring the intricate interplay between the two. However, a comprehensive understanding of music necessitates the integration of both these elements. In this study, we delve into this overlooked realm by introducing a method to systematically learn multimodal alignment between audio and lyrics through contrastive learning. This not only recognizes and emphasizes the synergy between audio and lyrics but also paves the way for models to achieve deeper cross-modal coherence, thereby producing high-quality captions. We provide both theoretical and empirical results demonstrating the advantage of the proposed method, which achieves new state-of-the-art on two music captioning datasets.
Training language models to summarize narratives improves brain alignment
Authors: Khai Loong Aw, Mariya Toneva
Date: 2022-12-21 00:00:00
Tasks: Language Modeling, Language Modelling, Open-Ended Question Answering

Building systems that achieve a deeper understanding of language is one of the central goals of natural language processing (NLP). Towards this goal, recent works have begun to train language models on narrative datasets which require extracting the most critical information by integrating across long contexts. However, it is still an open question whether these models are learning a deeper understanding of the text, or if the models are simply learning a heuristic to complete the task. This work investigates this further by turning to the one language processing system that truly understands complex language: the human brain. We show that training language models for deeper narrative understanding results in richer representations that have improved alignment to human brain activity. We further find that the improvements in brain alignment are larger for character names than for other discourse features, which indicates that these models are learning important narrative elements. Taken together, these results suggest that this type of training can indeed lead to deeper language understanding. These findings have consequences both for cognitive neuroscience by revealing some of the significant factors behind brain-NLP alignment, and for NLP by highlighting that understanding of long-range context can be improved beyond language modeling.