GenAI4ELab/papercli-papers huggingface dataset:
Better Context Makes Better Code Language Models: A Case Study on Function Call Argument Completion
Authors: Hengzhi Pei; Jinman Zhao; Leonard Lausen; Sheng Zha; George Karypis
Venue: AAAI 2023 (main)

Abstract: Pretrained code language models have enabled great progress towards program synthesis. However, common approaches only consider in-file local context and thus miss information and constraints imposed by other parts of the codebase and its external dependencies. Existing code completion benchmarks also lack such context. To resolve these restrictions we curate a new dataset of permissively licensed Python packages that includes full projects and their dependencies and provide tools to extract non-local information with the help of program analyzers. We then focus on the task of function call argument completion which requires predicting the arguments to function calls. We show that existing code completion models do not yield good results on our completion task. To better solve this task, we query a program analyzer for information relevant to a given function call, and consider ways to provide the analyzer results to different code completion models during inference and training. Our experiments show that providing access to the function implementation and function usages greatly improves the argument completion performance. Our ablation study provides further insights on how different types of information available from the program analyzer and different ways of incorporating the information affect the model performance.
MetaTPTrans: A Meta Learning Approach for Multilingual Code Representation Learning
Authors: Weiguo Pian; Hanyu Peng; Xunzhu Tang; Tiezhu Sun; Haoye Tian; Andrew Habib; Jacques Klein; Tegawendé F. Bissyandé
Venue: AAAI 2023 (main)

Abstract: Representation learning of source code is essential for applying machine learning to software engineering tasks. Learning code representation from a multilingual source code dataset has been shown to be more effective than learning from single-language datasets separately, since more training data from multilingual dataset improves the model's ability to extract language-agnostic information from source code. However, existing multilingual training overlooks the language-specific information which is crucial for modeling source code across different programming languages, while only focusing on learning a unified model with shared parameters among different languages for language-agnostic information modeling. To address this problem, we propose MetaTPTrans, a meta learning approach for multilingual code representation learning. MetaTPTrans generates different parameters for the feature extractor according to the specific programming language type of the input code snippet, enabling the model to learn both language-agnostic and language-specific information with dynamic parameters in the feature extractor. We conduct experiments on the code summarization and code completion tasks to verify the effectiveness of our approach. The results demonstrate the superiority of our approach with significant improvements on state-of-the-art baselines.
HG-SL: Jointly Learning of Global and Local User Spreading Behavior for Fake News Early Detection
Authors: Ling Sun; Yuan Rao; Yuqian Lan; Bingcan Xia; Yangyang Li
Venue: AAAI 2023 (main)

Abstract: Recently, fake news forgery technology has become more and more sophisticated, and even the profiles of participants may be faked, which challenges the robustness and effectiveness of traditional detection methods involving text or user identity. Most propagation-only approaches mainly rely on neural networks to learn the diffusion pattern of individual news, which is insufficient to describe the differences in news spread ability, and also ignores the valuable global connections of news and users, limiting the performance of detection. Therefore, we propose a joint learning model named HG-SL, which is blind to news content and user identities, but capable of catching the differences between true and fake news in the early stages of propagation through global and local user spreading behavior. Specifically, we innovatively design a Hypergraph-based Global interaction learning module to capture the global preferences of users from their co-spreading relationships, and introduce node centrality encoding to complement user influence in hypergraph learning. Moreover, the designed Self-attention-based Local context learning module first introduce spread status to highlight the propagation ability of news and users, thus providing additional signals for verifying news authenticity. Experiments on real-world datasets indicate that our HG-SL, which solely relies on user behavior, outperforms SOTA baselines utilizing multidimensional features in both fake news detection and early detection task.
Defending against Backdoor Attacks in Natural Language Generation
Authors: Xiaofei Sun; Xiaoya Li; Yuxian Meng; Xiang Ao; Lingjuan Lyu; Jiwei Li; Tianwei Zhang
Venue: AAAI 2023 (main)

Abstract: The frustratingly fragile nature of neural network models make current natural  language generation (NLG) systems prone to backdoor attacks and generate malicious sequences that could be sexist or offensive. Unfortunately, little effort has been invested to how backdoor attacks can affect current NLG models and how to defend against these attacks. In this work, by giving a formal definition of backdoor attack and defense, we investigate this problem on two important NLG tasks, machine translation and dialog generation. Tailored to the inherent nature of NLG models (e.g., producing a sequence of coherent words given contexts), we design defending strategies against attacks. 
We find that testing the backward probability of generating sources given targets yields  effective defense performance against all different types of attacks, and is able to handle the one-to-many issue in many NLG tasks such as dialog generation. We hope that this work can raise the awareness of backdoor risks concealed in deep NLG systems and inspire more future work (both attack and defense) towards this direction.
GenéLive! Generating Rhythm Actions in Love Live!
Authors: Atsushi Takada; Daichi Yamazaki; Yudai Yoshida; Nyamkhuu Ganbat; Takayuki Shimotomai; Naoki Hamada; Likun Liu; Taiga Yamamoto; Daisuke Sakurai
Venue: AAAI 2023 (main)

Abstract: This article presents our generative model for rhythm action games together with applications in business operation. Rhythm action games are video games in which the player is challenged to issue commands at the right timings during a music session. The timings are rendered in the chart, which consists of visual symbols, called notes, flying through the screen. We introduce our deep generative model, GenéLive!, which outperforms the state-of-the-art model by taking into account musical structures through beats and temporal scales. Thanks to its favorable performance, GenéLive! was put into operation at KLab Inc., a Japan-based video game developer, and reduced the business cost of chart generation by as much as half. The application target included the phenomenal "Love Live!", which has more than 10 million users across Asia and beyond, and is one of the few rhythm action franchises that has led the online era of the genre. In this article, we evaluate the generative performance of GenéLive! using production datasets at KLab as well as open datasets for reproducibility, while the model continues to operate in their business. Our code and the model, tuned and trained using a supercomputer, are publicly available.
Deepfake Video Detection via Facial Action Dependencies Estimation
Authors: Lingfeng Tan; Yunhong Wang; Junfu Wang; Liang Yang; Xunxun Chen; Yuanfang Guo
Venue: AAAI 2023 (main)

Abstract: Deepfake video detection has drawn significant attention from researchers due to the security issues induced by deepfake videos. Unfortunately, most of the existing deepfake detection approaches have not competently modeled the natural structures and movements of human faces. In this paper, we formulate the deepfake video detection problem into a graph classification task, and propose a novel paradigm named Facial Action Dependencies Estimation (FADE) for deepfake video detection. We propose a Multi-Dependency Graph Module (MDGM) to capture abundant dependencies among facial action units, and extracts subtle clues in these dependencies. MDGM can be easily integrated into the existing frame-level detection schemes to provide significant performance gains. Extensive experiments demonstrate the superiority of our method against the state-of-the-art methods.
Contrastive Attention Networks for Attribution of Early Modern Print
Authors: Nikolai Vogler; Kartik Goyal; Kishore PV Reddy; Elizaveta Pertseva; Samuel V. Lemley; Christopher N. Warren; Max G'Sell; Taylor Berg-Kirkpatrick
Venue: AAAI 2023 (main)

Abstract: In this paper, we develop machine learning techniques to identify unknown printers in early modern (c.~1500--1800) English printed books.
Specifically, we focus on matching uniquely damaged character type-imprints in anonymously printed books to works with known printers in order to provide evidence of their origins.
Until now, this work has been limited to manual investigations by analytical bibliographers.
We present a Contrastive Attention-based Metric Learning approach to identify similar damage across character image pairs, which is sensitive to very subtle differences in glyph shapes, yet robust to various confounding sources of noise associated with digitized historical books. 
To overcome the scarce amount of supervised data, we design a random data synthesis procedure that aims to simulate bends, fractures, and inking variations induced by the early printing process.
Our method successfully improves downstream damaged type-imprint matching among printed works from this period, as validated by in-domain human experts. The results of our approach on two important philosophical works from the Early Modern period demonstrate potential to extend the extant historical research about the origins and content of these books.
AdapSafe: Adaptive and Safe-Certified Deep Reinforcement Learning-Based Frequency Control for Carbon-Neutral Power Systems
Authors: Xu Wan; Mingyang Sun; Boli Chen; Zhongda Chu; Fei Teng
Venue: AAAI 2023 (main)

Abstract: With the increasing penetration of inverter-based renewable energy resources, deep reinforcement learning (DRL) has been proposed as one of the most promising solutions to realize real-time and autonomous control for future carbon-neutral power systems. In particular, DRL-based frequency control approaches have been extensively investigated to overcome the limitations of model-based approaches, such as the computational cost and scalability for large-scale systems. Nevertheless, the real-world implementation of DRLbased frequency control methods is facing the following fundamental challenges: 1) safety guarantee during the learning and decision-making processes; 2) adaptability against the dynamic system operating conditions. To this end, this is the first work that proposes an Adaptive and Safe-Certified DRL (AdapSafe) algorithm for frequency control to simultaneously address the aforementioned challenges. In particular, a novel self-tuning control barrier function is designed to actively compensate the unsafe frequency control strategies under variational safety constraints and thus achieve guaranteed safety. Furthermore, the concept of meta-reinforcement learning is integrated to significantly enhance its adaptiveness in non-stationary power system environments without sacrificing the safety cost. Experiments are conducted based on GB 2030 power system, and the results demonstrate that the proposed AdapSafe exhibits superior performance in terms of its guaranteed safety in both training and test phases, as well as its considerable adaptability against the dynamics changes of system parameters.
Don’t Predict Counterfactual Values, Predict Expected Values Instead
Authors: Jeremiasz Wołosiuk; Maciej Świechowski; Jacek Mańdziuk
Venue: AAAI 2023 (main)

Abstract: Counterfactual Regret Minimization algorithms are the most popular way of estimating the Nash Equilibrium in imperfect-information zero-sum games.
In particular, DeepStack -- the state-of-the-art Poker bot -- employs the so-called Deep Counterfactual Value Network (DCVN) to learn the Counterfactual Values (CFVs) associated with various states in the game.
Each CFV is a multiplication of two factors: (1) the probability that the opponent would reach a given state in a game, which can be explicitly calculated from the input data, and (2) the expected value (EV) of a payoff in that state, which is a complex function of the input data, hard to calculate.
In this paper, we propose a simple yet powerful modification to the CFVs estimation process, which consists in utilizing a deep neural network to estimate only the EV factor of CFV. This new target setting significantly simplifies the learning problem and leads to much more accurate CFVs estimation. 
A direct comparison, in terms of CFVs prediction losses, shows a significant prediction accuracy improvement of the proposed approach (DEVN) over the original DCVN formulation (relatively by 9.18-15.70% when using card abstraction, and by 3.37-8.39% without card abstraction, depending on a particular setting). 
Furthermore, the application of DEVN improves the theoretical lower bound of the error by 29.05-31.83% compared to the DCVN pipeline when card abstraction is applied.
Additionally, DEVN is able to achieve the goal using significantly smaller, and faster to infer, networks.
While the proposed modification may seem to be of a rather technical nature, it, in fact, presents a fundamentally different approach to the overall process of learning and estimating CFVs, since the distributions of the training signals differ significantly between DCVN and DEVN. The former estimates CFVs, which are biased by the probability of reaching a given game state, while training the latter relies on a direct EV estimation, regardless of the state probability. In effect, the learning signal of DEVN presents a better estimation of the true value of a given state, thus allowing more accurate CFVs estimation.
Molformer: Motif-Based Transformer on 3D Heterogeneous Molecular Graphs
Authors: Fang Wu; Dragomir Radev; Stan Z. Li
Venue: AAAI 2023 (main)

Abstract: Procuring expressive molecular representations underpins AI-driven molecule design and scientific discovery. The research mainly focuses on atom-level homogeneous molecular graphs, ignoring the rich information in subgraphs or motifs. However, it has been widely accepted that substructures play a dominant role in identifying and determining molecular properties. To address such issues, we formulate heterogeneous molecular graphs (HMGs) and introduce a novel architecture to exploit both molecular motifs and 3D geometry. Precisely, we extract functional groups as motifs for small molecules and employ reinforcement learning to adaptively select quaternary amino acids as motif candidates for proteins. Then HMGs are constructed with both atom-level and motif-level nodes. To better accommodate those HMGs, we introduce a variant of the Transformer named Molformer, which adopts a heterogeneous self-attention layer to distinguish the interactions between multi-level nodes. Besides, it is also coupled with a multi-scale mechanism to capture fine-grained local patterns with increasing contextual scales. An attentive farthest point sampling algorithm is also proposed to obtain the molecular representations. We validate Molformer across a broad range of domains, including quantum chemistry, physiology, and biophysics. Extensive experiments show that Molformer outperforms or achieves the comparable performance of several state-of-the-art baselines. Our work provides a promising way to utilize informative motifs from the perspective of multi-level graph construction. The code is available at https://github.com/smiles724/Molformer.
DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations
Authors: Fang Wu; Stan Z. Li
Venue: AAAI 2023 (main)

Abstract: Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on intermediate variables such as the potential energy or force fields to update atomic positions, which requires additional computations to perform back-propagation. To waive this requirement, we propose a novel model called DiffMD by directly estimating the gradient of the log density of molecular conformations. DiffMD relies on a score-based denoising diffusion generative model that perturbs the molecular structure with a conditional noise depending on atomic accelerations and treats conformations at previous timeframes as the prior distribution for sampling. Another challenge of modeling such a conformation generation process is that a molecule is kinetic instead of static, which no prior works have strictly studied. To solve this challenge, we propose an equivariant geometric Transformer as the score function in the diffusion process to calculate corresponding gradients. It incorporates the directions and velocities of atomic motions via 3D spherical Fourier-Bessel representations. With multiple architectural improvements, we outperform state-of-the-art baselines on MD17 and isomers of C7O2H10 datasets. This work contributes to accelerating material and drug discovery.
Retrosynthesis Prediction with Local Template Retrieval
Authors: Shufang Xie; Rui Yan; Junliang Guo; Yingce Xia; Lijun Wu; Tao Qin
Venue: AAAI 2023 (main)

Abstract: Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce RetroKNN, a local reaction template retrieval method to further boost the performance of template-based systems with non-parametric retrieval. We first build an atom-template store and a bond-template store that contains the local templates in the training data, then retrieve from these templates with a k-nearest-neighbor (KNN) search during inference. The retrieved templates are combined with neural network predictions as the final output. Furthermore, we propose a lightweight adapter to adjust the weights when combing neural network and KNN predictions conditioned on the hidden representation and the retrieved templates. We conduct comprehensive experiments on two widely used benchmarks, the USPTO-50K and USPTO-MIT. Especially for the top-1 accuracy, we improved 7.1% on the USPTO-50K dataset and 12.0% on the USPTO-MIT dataset.These results demonstrate the effectiveness of our method.
Multi-Relational Contrastive Learning Graph Neural Network for Drug-Drug Interaction Event Prediction
Authors: Zhankun Xiong; Shichao Liu; Feng Huang; Ziyan Wang; Xuan Liu; Zhongfei Zhang; Wen Zhang
Venue: AAAI 2023 (main)

Abstract: Drug-drug interactions (DDIs) could lead to various unexpected adverse consequences, so-called DDI events. Predicting DDI events can reduce the potential risk of combinatorial therapy and improve the safety of medication use, and has attracted much attention in the deep learning community. Recently, graph neural network (GNN)-based models have aroused broad interest and achieved satisfactory results in the DDI event prediction. Most existing GNN-based models ignore either drug structural information or drug interactive information, but both aspects of information are important for DDI event prediction. Furthermore, accurately predicting rare DDI events is hindered by their inadequate labeled instances. In this paper, we propose a new method, Multi-Relational Contrastive learning Graph Neural Network, MRCGNN for brevity, to predict DDI events. Specifically, MRCGNN integrates the two aspects of information by deploying a GNN on the multi-relational DDI event graph attributed with the drug features extracted from drug molecular graphs. Moreover, we implement a multi-relational graph contrastive learning with a designed dual-view negative counterpart augmentation strategy, to capture implicit information about rare DDI events. Extensive experiments on two datasets show that MRCGNN outperforms the state-of-the-art methods. Besides, we observe that MRCGNN achieves satisfactory performance when predicting rare DDI events.
Tighter Robust Upper Bounds for Options via No-Regret Learning
Authors: Shan Xue; Ye Du; Liang Xu
Venue: AAAI 2023 (main)

Abstract: Classic option pricing models, such as the Black-Scholes formula, often depend on some rigid assumptions on the dynamics of the underlying asset prices. These assumptions are inevitably violated in practice and thus induce the model risk. To mitigate this, robust option pricing that only requires the no-arbitrage principle has attracted a great deal of attention among researchers. In this paper, we give new robust upper bounds for option prices based on a novel η-momentum trading strategy. Our bounds for European options are tighter for most common moneyness, volatility, and expiration date setups than those presented in the existing literature. Our bounds for average strike Asian options are the first closed-form robust upper bounds for those options. Numerical simulations demonstrate that our bounds significantly outperform the benchmarks for both European and Asian options.
KerPrint: Local-Global Knowledge Graph Enhanced Diagnosis Prediction for Retrospective and Prospective Interpretations
Authors: Kai Yang; Yongxin Xu; Peinie Zou; Hongxin Ding; Junfeng Zhao; Yasha Wang; Bing Xie
Venue: AAAI 2023 (main)

Abstract: While recent developments of deep learning models have led to record-breaking achievements in many areas, the lack of sufficient interpretation remains a problem for many specific applications, such as the diagnosis prediction task in healthcare. The previous knowledge graph(KG) enhanced approaches mainly focus on learning clinically meaningful representations, the importance of medical concepts, and even the knowledge paths from inputs to labels. However, it is infeasible to interpret the diagnosis prediction, which needs to consider different medical concepts, various medical relationships, and the time-effectiveness of knowledge triples in different patient contexts. More importantly, the retrospective and prospective interpretations of disease processes are valuable to clinicians for the patients' confounding diseases. We propose KerPrint, a novel KG enhanced approach for retrospective and prospective interpretations to tackle these problems. Specifically, we propose a time-aware KG attention method to solve the problem of knowledge decay over time for trustworthy retrospective interpretation. We also propose a novel element-wise attention method to select candidate global knowledge using comprehensive representations from the local KG for prospective interpretation. We validate the effectiveness of our KerPrint through an extensive experimental study on a real-world dataset and a public dataset. The results show that our proposed approach not only achieves significant improvement over knowledge-enhanced methods but also gives the interpretability of diagnosis prediction in both retrospective and prospective views.