pwc-archive/papers-with-abstracts huggingface dataset:
A Multi-Modal Contrastive Diffusion Model for Therapeutic Peptide Generation
Authors: Yongkang Wang, Xuan Liu, Feng Huang, Zhankun Xiong, Wen Zhang
Date: 2023-12-25 00:00:00
Tasks: Contrastive Learning, Diversity

Therapeutic peptides represent a unique class of pharmaceutical agents crucial for the treatment of human diseases. Recently, deep generative models have exhibited remarkable potential for generating therapeutic peptides, but they only utilize sequence or structure information alone, which hinders the performance in generation. In this study, we propose a Multi-Modal Contrastive Diffusion model (MMCD), fusing both sequence and structure modalities in a diffusion framework to co-generate novel peptide sequences and structures. Specifically, MMCD constructs the sequence-modal and structure-modal diffusion models, respectively, and devises a multi-modal contrastive learning strategy with intercontrastive and intra-contrastive in each diffusion timestep, aiming to capture the consistency between two modalities and boost model performance. The inter-contrastive aligns sequences and structures of peptides by maximizing the agreement of their embeddings, while the intra-contrastive differentiates therapeutic and non-therapeutic peptides by maximizing the disagreement of their sequence/structure embeddings simultaneously. The extensive experiments demonstrate that MMCD performs better than other state-of-theart deep generative methods in generating therapeutic peptides across various metrics, including antimicrobial/anticancer score, diversity, and peptide-docking.
Learning to Augment Distributions for Out-of-Distribution Detection
Authors: Qizhou Wang, Zhen Fang, Yonggang Zhang, Feng Liu, Yixuan Li, Bo Han
Date: 2023-11-03 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Learning Theory, Out-of-Distribution Detection

Open-world classification systems should discern out-of-distribution (OOD) data whose labels deviate from those of in-distribution (ID) cases, motivating recent studies in OOD detection. Advanced works, despite their promising progress, may still fail in the open world, owing to the lack of knowledge about unseen OOD data in advance. Although one can access auxiliary OOD data (distinct from unseen ones) for model training, it remains to analyze how such auxiliary data will work in the open world. To this end, we delve into such a problem from a learning theory perspective, finding that the distribution discrepancy between the auxiliary and the unseen real OOD data is the key to affecting the open-world detection performance. Accordingly, we propose Distributional-Augmented OOD Learning (DAL), alleviating the OOD distribution discrepancy by crafting an OOD distribution set that contains all distributions in a Wasserstein ball centered on the auxiliary OOD distribution. We justify that the predictor trained over the worst OOD data in the ball can shrink the OOD distribution discrepancy, thus improving the open-world detection performance given only the auxiliary OOD data. We conduct extensive evaluations across representative OOD detection setups, demonstrating the superiority of our DAL over its advanced counterparts.
Federated learning-outcome prediction with multi-layer privacy protection
Authors: Yupei Zhang, Yuxin Li, Yifei Wang, Shuangshuang Wei, Yunan Xu, Xuequn Shang
Date: 2023-12-25 00:00:00
Tasks: Federated Learning

Learning-outcome prediction (LOP) is a long-standing and critical problem in educational routes. Many studies have contributed to developing effective models while often suffering from data shortage and low generalization to various institutions due to the privacy-protection issue. To this end, this study proposes a distributed grade prediction model, dubbed FecMap, by exploiting the federated learning (FL) framework that preserves the private data of local clients and communicates with others through a global generalized model. FecMap considers local subspace learning (LSL), which explicitly learns the local features against the global features, and multi-layer privacy protection (MPP), which hierarchically protects the private features, including model-shareable features and not-allowably shared features, to achieve client-specific classifiers of high performance on LOP per institution. FecMap is then achieved in an iteration manner with all datasets distributed on clients by training a local neural network composed of a global part, a local part, and a classification head in clients and averaging the global parts from clients on the server. To evaluate the FecMap model, we collected three higher-educational datasets of student academic records from engineering majors. Experiment results manifest that FecMap benefits from the proposed LSL and MPP and achieves steady performance on the task of LOP, compared with the state-of-the-art models. This study makes a fresh attempt at the use of federated learning in the learning-analytical task, potentially paving the way to facilitating personalized education with privacy protection.
Context-aware Communication for Multi-agent Reinforcement Learning
Authors: Xinran Li, Jun Zhang
Date: 2023-12-25 00:00:00
Tasks: Multi-agent Reinforcement Learning, Quantization, reinforcement-learning, Reinforcement Learning

Effective communication protocols in multi-agent reinforcement learning (MARL) are critical to fostering cooperation and enhancing team performance. To leverage communication, many previous works have proposed to compress local information into a single message and broadcast it to all reachable agents. This simplistic messaging mechanism, however, may fail to provide adequate, critical, and relevant information to individual agents, especially in severely bandwidth-limited scenarios. This motivates us to develop context-aware communication schemes for MARL, aiming to deliver personalized messages to different agents. Our communication protocol, named CACOM, consists of two stages. In the first stage, agents exchange coarse representations in a broadcast fashion, providing context for the second stage. Following this, agents utilize attention mechanisms in the second stage to selectively generate messages personalized for the receivers. Furthermore, we employ the learned step size quantization (LSQ) technique for message quantization to reduce the communication overhead. To evaluate the effectiveness of CACOM, we integrate it with both actor-critic and value-based MARL algorithms. Empirical results on cooperative benchmark tasks demonstrate that CACOM provides evident performance gains over baselines under communication-constrained scenarios. The code is publicly available at https://github.com/LXXXXR/CACOM.
Zero-Inflated Bandits
Authors: Haoyu Wei, Runzhe Wan, Lei Shi, Rui Song
Date: 2023-12-25 00:00:00
Tasks: Multi-Armed Bandits, Thompson Sampling

Many real-world bandit applications are characterized by sparse rewards, which can significantly hinder learning efficiency. Leveraging problem-specific structures for careful distribution modeling is recognized as essential for improving estimation efficiency in statistics. However, this approach remains under-explored in the context of bandits. To address this gap, we initiate the study of zero-inflated bandits, where the reward is modeled using a classic semi-parametric distribution known as the zero-inflated distribution. We develop algorithms based on the Upper Confidence Bound and Thompson Sampling frameworks for this specific structure. The superior empirical performance of these methods is demonstrated through extensive numerical studies.
Privacy-Preserved Neural Graph Databases
Authors: Qi Hu, Haoran Li, Jiaxin Bai, ZiHao Wang, Yangqiu Song
Date: 2023-12-25 00:00:00
Tasks: Privacy Preserving, RAG, Retrieval, Retrieval-augmented Generation

In the era of large language models (LLMs), efficient and accurate data retrieval has become increasingly crucial for the use of domain-specific or private data in the retrieval augmented generation (RAG). Neural graph databases (NGDBs) have emerged as a powerful paradigm that combines the strengths of graph databases (GDBs) and neural networks to enable efficient storage, retrieval, and analysis of graph-structured data which can be adaptively trained with LLMs. The usage of neural embedding storage and Complex neural logical Query Answering (CQA) provides NGDBs with generalization ability. When the graph is incomplete, by extracting latent patterns and representations, neural graph databases can fill gaps in the graph structure, revealing hidden relationships and enabling accurate query answering. Nevertheless, this capability comes with inherent trade-offs, as it introduces additional privacy risks to the domain-specific or private databases. Malicious attackers can infer more sensitive information in the database using well-designed queries such as from the answer sets of where Turing Award winners born before 1950 and after 1940 lived, the living places of Turing Award winner Hinton are probably exposed, although the living places may have been deleted in the training stage due to the privacy concerns. In this work, we propose a privacy-preserved neural graph database (P-NGDB) framework to alleviate the risks of privacy leakage in NGDBs. We introduce adversarial training techniques in the training stage to enforce the NGDBs to generate indistinguishable answers when queried with private information, enhancing the difficulty of inferring sensitive information through combinations of multiple innocuous queries.
Clustered Switchback Designs for Experimentation Under Spatio-temporal Interference
Authors: Su Jia, Nathan Kallus, Christina Lee Yu
Date: 2023-12-25 00:00:00
Tasks: Experimental Design

We consider experimentation in the presence of non-stationarity, inter-unit (spatial) interference, and carry-over effects (temporal interference), where we wish to estimate the global average treatment effect (GATE), the difference between average outcomes having exposed all units at all times to treatment or to control. We suppose spatial interference is described by a graph, where a unit's outcome depends on its neighborhood's treatments, and that temporal interference is described by an MDP, where the transition kernel under either treatment (action) satisfies a rapid mixing condition. We propose a clustered switchback design, where units are grouped into clusters and time steps are grouped into blocks, and each whole cluster-block combination is assigned a single random treatment. Under this design, we show that for graphs that admit good clustering, a truncated Horvitz-Thompson estimator achieves a $\tilde O(1/NT)$ mean squared error (MSE), matching the lower bound up to logarithmic terms for sparse graphs. Our results simultaneously generalize the results from \citet{hu2022switchback,ugander2013graph} and \citet{leung2022rate}. Simulation studies validate the favorable performance of our approach.
Deep Copula-Based Survival Analysis for Dependent Censoring with Identifiability Guarantees
Authors: Weijia Zhang, Chun Kai Ling, Xuanhui Zhang
Date: 2023-12-24 00:00:00
Tasks: Survival Analysis

Censoring is the central problem in survival analysis where either the time-to-event (for instance, death), or the time-tocensoring (such as loss of follow-up) is observed for each sample. The majority of existing machine learning-based survival analysis methods assume that survival is conditionally independent of censoring given a set of covariates; an assumption that cannot be verified since only marginal distributions is available from the data. The existence of dependent censoring, along with the inherent bias in current estimators has been demonstrated in a variety of applications, accentuating the need for a more nuanced approach. However, existing methods that adjust for dependent censoring require practitioners to specify the ground truth copula. This requirement poses a significant challenge for practical applications, as model misspecification can lead to substantial bias. In this work, we propose a flexible deep learning-based survival analysis method that simultaneously accommodate for dependent censoring and eliminates the requirement for specifying the ground truth copula. We theoretically prove the identifiability of our model under a broad family of copulas and survival distributions. Experiments results from a wide range of datasets demonstrate that our approach successfully discerns the underlying dependency structure and significantly reduces survival estimation bias when compared to existing methods.
On the Benefits of Public Representations for Private Transfer Learning under Distribution Shift
Authors: Pratiksha Thaker, Amrith Setlur, Zhiwei Steven Wu, Virginia Smith
Date: 2023-12-24 00:00:00
Tasks: regression, Transfer Learning

Public pretraining is a promising approach to improve differentially private model training. However, recent work has noted that many positive research results studying this paradigm only consider in-distribution tasks, and may not apply to settings where there is distribution shift between the pretraining and finetuning data -- a scenario that is likely when finetuning private tasks due to the sensitive nature of the data. In this work, we show empirically across three tasks that even in settings with large distribution shift, where both zero-shot performance from public data and training from scratch with private data give unusably weak results, public features can in fact improve private training accuracy by up to 67\% over private training from scratch. We provide a theoretical explanation for this phenomenon, showing that if the public and private data share a low-dimensional representation, public representations can improve the sample complexity of private training even if it is impossible to learn the private task from the public data alone. Altogether, our results provide evidence that public data can indeed make private training practical in realistic settings of extreme distribution shift.
Finite-Time Frequentist Regret Bounds of Multi-Agent Thompson Sampling on Sparse Hypergraphs
Authors: Tianyuan Jin, Hao-Lun Hsu, William Chang, Pan Xu
Date: 2023-12-24 00:00:00
Tasks: Computational Efficiency, Thompson Sampling

We study the multi-agent multi-armed bandit (MAMAB) problem, where $m$ agents are factored into $\rho$ overlapping groups. Each group represents a hyperedge, forming a hypergraph over the agents. At each round of interaction, the learner pulls a joint arm (composed of individual arms for each agent) and receives a reward according to the hypergraph structure. Specifically, we assume there is a local reward for each hyperedge, and the reward of the joint arm is the sum of these local rewards. Previous work introduced the multi-agent Thompson sampling (MATS) algorithm \citep{verstraeten2020multiagent} and derived a Bayesian regret bound. However, it remains an open problem how to derive a frequentist regret bound for Thompson sampling in this multi-agent setting. To address these issues, we propose an efficient variant of MATS, the $\epsilon$-exploring Multi-Agent Thompson Sampling ($\epsilon$-MATS) algorithm, which performs MATS exploration with probability $\epsilon$ while adopts a greedy policy otherwise. We prove that $\epsilon$-MATS achieves a worst-case frequentist regret bound that is sublinear in both the time horizon and the local arm size. We also derive a lower bound for this setting, which implies our frequentist regret upper bound is optimal up to constant and logarithm terms, when the hypergraph is sufficiently sparse. Thorough experiments on standard MAMAB problems demonstrate the superior performance and the improved computational efficiency of $\epsilon$-MATS compared with existing algorithms in the same setting.
Neural Lyapunov Control for Discrete-Time Systems
Authors: Junlin Wu, Andrew Clark, Yiannis Kantaros, Yevgeniy Vorobeychik
Date: 2023-05-11 00:00:00
Proceeding: NeurIPS 2023 11

While ensuring stability for linear systems is well understood, it remains a major challenge for nonlinear systems. A general approach in such cases is to compute a combination of a Lyapunov function and an associated control policy. However, finding Lyapunov functions for general nonlinear systems is a challenging task. To address this challenge, several methods have been proposed that represent Lyapunov functions using neural networks. However, such approaches either focus on continuous-time systems, or highly restricted classes of nonlinear dynamics. We propose the first approach for learning neural Lyapunov control in a broad class of discrete-time systems. Three key ingredients enable us to effectively learn provably stable control policies. The first is a novel mixed-integer linear programming approach for verifying the discrete-time Lyapunov stability conditions, leveraging the particular structure of these conditions. The second is a novel approach for computing verified sublevel sets. The third is a heuristic gradient-based method for quickly finding counterexamples to significantly speed up Lyapunov function learning. Our experiments on four standard benchmarks demonstrate that our approach significantly outperforms state-of-the-art baselines. For example, on the path tracking benchmark, we outperform recent neural Lyapunov control baselines by an order of magnitude in both running time and the size of the region of attraction, and on two of the four benchmarks (cartpole and PVTOL), ours is the first automated approach to return a provably stable controller. Our code is available at: https://github.com/jlwu002/nlc_discrete.
Graph Coarsening via Convolution Matching for Scalable Graph Neural Network Training
Authors: Charles Dickens, Eddie Huang, Aishwarya Reganti, Jiong Zhu, Karthik Subbian, Danai Koutra
Date: 2023-12-24 00:00:00
Tasks: Graph Neural Network, Link Prediction, Node Classification, Prediction

Graph summarization as a preprocessing step is an effective and complementary technique for scalable graph neural network (GNN) training. In this work, we propose the Coarsening Via Convolution Matching (CONVMATCH) algorithm and a highly scalable variant, A-CONVMATCH, for creating summarized graphs that preserve the output of graph convolution. We evaluate CONVMATCH on six real-world link prediction and node classification graph datasets, and show it is efficient and preserves prediction performance while significantly reducing the graph size. Notably, CONVMATCH achieves up to 95% of the prediction performance of GNNs on node classification while trained on graphs summarized down to 1% the size of the original graph. Furthermore, on link prediction tasks, CONVMATCH consistently outperforms all baselines, achieving up to a 2x improvement.
Deep Convolutional Neural Networks for Short-Term Multi-Energy Demand Prediction of Integrated Energy Systems
Authors: Corneliu Arsene, Alessandra Parisio
Date: 2023-12-24 00:00:00
Tasks: Demand Forecasting, Federated Learning

Forecasting power consumptions of integrated electrical, heat or gas network systems is essential in order to operate more efficiently the whole energy network. Multi-energy systems are increasingly seen as a key component of future energy systems, and a valuable source of flexibility, which can significantly contribute to a cleaner and more sustainable whole energy system. Therefore, there is a stringent need for developing novel and performant models for forecasting multi-energy demand of integrated energy systems, which to account for the different types of interacting energy vectors and of the coupling between them. Previous efforts in demand forecasting focused mainly on the single electrical power consumption or, more recently, on the single heat or gas power consumptions. In order to address this gap, in this paper six novel prediction models based on Convolutional Neural Networks (CNNs) are developed, for either individual or joint prediction of multi-energy power consumptions: the single input/single output CNN model with determining the optimum number of epochs (CNN_1), the multiple input/single output CNN model (CNN_2), the single input/ single output CNN model with training/validation/testing datasets (CNN_3), the joint prediction CNN model (CNN_4), the multiple-building input/output CNN model (CNN_5) and the federated learning CNN model (CNN_6). All six novel CNN models are applied in a comprehensive manner on a novel integrated electrical, heat and gas network system, which only recently has started to be used for forecasting. The forecast horizon is short-term (next half an hour) and all the predictions results are evaluated in terms of the Signal to Noise Ratio (SNR) and the Normalized Root Mean Square Error (NRMSE), while the Mean Absolute Percentage Error (MAPE) is used for comparison purposes with other existent results from literature.
A Conservative Approach for Few-Shot Transfer in Off-Dynamics Reinforcement Learning
Authors: Paul Daoudi, Christophe Prieur, Bogdan Robu, Merwan Barlier, Ludovic Dos Santos
Date: 2023-12-24 00:00:00
Tasks: Imitation Learning

Off-dynamics Reinforcement Learning (ODRL) seeks to transfer a policy from a source environment to a target environment characterized by distinct yet similar dynamics. In this context, traditional RL agents depend excessively on the dynamics of the source environment, resulting in the discovery of policies that excel in this environment but fail to provide reasonable performance in the target one. In the few-shot framework, a limited number of transitions from the target environment are introduced to facilitate a more effective transfer. Addressing this challenge, we propose an innovative approach inspired by recent advancements in Imitation Learning and conservative RL algorithms. The proposed method introduces a penalty to regulate the trajectories generated by the source-trained policy. We evaluate our method across various environments representing diverse off-dynamics conditions, where access to the target environment is extremely limited. These experiments include high-dimensional systems relevant to real-world applications. Across most tested scenarios, our proposed method demonstrates performance improvements compared to existing baselines.
Efficient Estimation of the Central Mean Subspace via Smoothed Gradient Outer Products
Authors: Gan Yuan, Mingyue Xu, Samory Kpotufe, Daniel Hsu
Date: 2023-12-24 00:00:00
Tasks: Dimensionality Reduction

We consider the problem of sufficient dimension reduction (SDR) for multi-index models. The estimators of the central mean subspace in prior works either have slow (non-parametric) convergence rates, or rely on stringent distributional conditions (e.g., the covariate distribution $P_{\mathbf{X}}$ being elliptical symmetric). In this paper, we show that a fast parametric convergence rate of form $C_d \cdot n^{-1/2}$ is achievable via estimating the \emph{expected smoothed gradient outer product}, for a general class of distribution $P_{\mathbf{X}}$ admitting Gaussian or heavier distributions. When the link function is a polynomial with a degree of at most $r$ and $P_{\mathbf{X}}$ is the standard Gaussian, we show that the prefactor depends on the ambient dimension $d$ as $C_d \propto d^r$.
AdaPlus: Integrating Nesterov Momentum and Precise Stepsize Adjustment on AdamW Basis
Authors: Lei Guan
Date: 2023-09-05 00:00:00
Tasks: image-classification, Image Classification, Language Modeling, Language Modelling

This paper proposes an efficient optimizer called AdaPlus which integrates Nesterov momentum and precise stepsize adjustment on AdamW basis. AdaPlus combines the advantages of AdamW, Nadam, and AdaBelief and, in particular, does not introduce any extra hyper-parameters. We perform extensive experimental evaluations on three machine learning tasks to validate the effectiveness of AdaPlus. The experiment results validate that AdaPlus (i) among all the evaluated adaptive methods, performs most comparable with (even slightly better than) SGD with momentum on image classification tasks and (ii) outperforms other state-of-the-art optimizers on language modeling tasks and illustrates pretty high stability when training GANs. The experiment code of AdaPlus will be accessible at: https://github.com/guanleics/AdaPlus.