pwc-archive/papers-with-abstracts huggingface dataset:
Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel
Authors: Xuan Li, Zhanke Zhou, Jiangchao Yao, Yu Rong, Lu Zhang, Bo Han
Date: 2023-11-02 00:00:00
Tasks: Drug Discovery

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.
Sanitized Clustering against Confounding Bias
Authors: Yinghua Yao, Yuangang Pan, Jing Li, Ivor W. Tsang, Xin Yao
Date: 2023-11-02 00:00:00
Tasks: Clustering

Real-world datasets inevitably contain biases that arise from different sources or conditions during data collection. Consequently, such inconsistency itself acts as a confounding factor that disturbs the cluster analysis. Existing methods eliminate the biases by projecting data onto the orthogonal complement of the subspace expanded by the confounding factor before clustering. Therein, the interested clustering factor and the confounding factor are coarsely considered in the raw feature space, where the correlation between the data and the confounding factor is ideally assumed to be linear for convenient solutions. These approaches are thus limited in scope as the data in real applications is usually complex and non-linearly correlated with the confounding factor. This paper presents a new clustering framework named Sanitized Clustering Against confounding Bias (SCAB), which removes the confounding factor in the semantic latent space of complex data through a non-linear dependence measure. To be specific, we eliminate the bias information in the latent space by minimizing the mutual information between the confounding factor and the latent representation delivered by Variational Auto-Encoder (VAE). Meanwhile, a clustering module is introduced to cluster over the purified latent representations. Extensive experiments on complex datasets demonstrate that our SCAB achieves a significant gain in clustering performance by removing the confounding bias. The code is available at \url{https://github.com/EvaFlower/SCAB}.
Continual Learning Under Language Shift
Authors: Evangelia Gogoulou, Timothée Lesort, Magnus Boman, Joakim Nivre
Date: 2023-11-02 00:00:00
Tasks: Continual Learning, Language Modeling, Language Modelling

The recent increase in data and model scale for language model pre-training has led to huge training costs. In scenarios where new data become available over time, updating a model instead of fully retraining it would therefore provide significant gains. We study the pros and cons of updating a language model when new data comes from new languages -- the case of continual learning under language shift. Starting from a monolingual English language model, we incrementally add data from Danish, Icelandic, and Norwegian to investigate how forward and backward transfer effects depend on pre-training order and characteristics of languages, for three different model sizes. Our results show that, while forward transfer is largely positive and independent of language order, backward transfer can be positive or negative depending on the order and characteristics of new languages. We explore a number of potentially explanatory factors and find that a combination of language contamination and syntactic similarity best fits our results.
Gaussian Processes on Cellular Complexes
Authors: Mathieu Alain, So Takao, Brooks Paige, Marc Peter Deisenroth
Date: 2023-11-02 00:00:00
Tasks: Gaussian Processes

In recent years, there has been considerable interest in developing machine learning models on graphs to account for topological inductive biases. In particular, recent attention has been given to Gaussian processes on such structures since they can additionally account for uncertainty. However, graphs are limited to modelling relations between two vertices. In this paper, we go beyond this dyadic setting and consider polyadic relations that include interactions between vertices, edges and one of their generalisations, known as cells. Specifically, we propose Gaussian processes on cellular complexes, a generalisation of graphs that captures interactions between these higher-order cells. One of our key contributions is the derivation of two novel kernels, one that generalises the graph Mat\'ern kernel and one that additionally mixes information of different cell types.
Add and Thin: Diffusion for Temporal Point Processes
Authors: David Lüdke, Marin Biloš, Oleksandr Shchur, Marten Lienen, Stephan Günnemann
Date: 2023-11-02 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Denoising, Density Estimation, Point Processes

Autoregressive neural networks within the temporal point process (TPP) framework have become the standard for modeling continuous-time event data. Even though these models can expressively capture event sequences in a one-step-ahead fashion, they are inherently limited for long-term forecasting applications due to the accumulation of errors caused by their sequential nature. To overcome these limitations, we derive ADD-THIN, a principled probabilistic denoising diffusion model for TPPs that operates on entire event sequences. Unlike existing diffusion approaches, ADD-THIN naturally handles data with discrete and continuous components. In experiments on synthetic and real-world datasets, our model matches the state-of-the-art TPP models in density estimation and strongly outperforms them in forecasting.
AI for Interpretable Chemistry: Predicting Radical Mechanistic Pathways via Contrastive Learning
Date: 2023-11-02 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Contrastive Learning, Deep Learning

Deep learning-based reaction predictors have undergone significant architectural evolution. However, their reliance on reactions from the US Patent Office results in a lack of interpretable predictions and limited generalization capability to other chemistry domains, such as radical and atmospheric chemistry. To address these challenges, we introduce a new reaction predictor system, RMechRP, that leverages contrastive learning in conjunction with mechanistic pathways, the most interpretable representation of chemical reactions. Specifically designed for radical reactions, RMechRP provides different levels of interpretation of chemical reactions. We develop and train multiple deep-learning models using RMechDB, a public database of radical reactions, to establish the first benchmark for predicting radical reactions. Our results demonstrate the effectiveness of RMechRP in providing accurate and interpretable predictions of radical reactions, and its potential for various applications in atmospheric chemistry.
In Defense of Softmax Parametrization for Calibrated and Consistent Learning to Defer
Date: 2023-11-02 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: valid

Enabling machine learning classifiers to defer their decision to a downstream expert when the expert is more accurate will ensure improved safety and performance. This objective can be achieved with the learning-to-defer framework which aims to jointly learn how to classify and how to defer to the expert. In recent studies, it has been theoretically shown that popular estimators for learning to defer parameterized with softmax provide unbounded estimates for the likelihood of deferring which makes them uncalibrated. However, it remains unknown whether this is due to the widely used softmax parameterization and if we can find a softmax-based estimator that is both statistically consistent and possesses a valid probability estimator. In this work, we first show that the cause of the miscalibrated and unbounded estimator in prior literature is due to the symmetric nature of the surrogate losses used and not due to softmax. We then propose a novel statistically consistent asymmetric softmax-based surrogate loss that can produce valid estimates without the issue of unboundedness. We further analyze the non-asymptotic properties of our method and empirically validate its performance and calibration on benchmark datasets.
Contrastive Modules with Temporal Attention for Multi-Task Reinforcement Learning
Date: 2023-11-02 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Contrastive Learning, Multi-Task Learning, reinforcement-learning, Reinforcement Learning

In the field of multi-task reinforcement learning, the modular principle, which involves specializing functionalities into different modules and combining them appropriately, has been widely adopted as a promising approach to prevent the negative transfer problem that performance degradation due to conflicts between tasks. However, most of the existing multi-task RL methods only combine shared modules at the task level, ignoring that there may be conflicts within the task. In addition, these methods do not take into account that without constraints, some modules may learn similar functions, resulting in restricting the model's expressiveness and generalization capability of modular methods. In this paper, we propose the Contrastive Modules with Temporal Attention(CMTA) method to address these limitations. CMTA constrains the modules to be different from each other by contrastive learning and combining shared modules at a finer granularity than the task level with temporal attention, alleviating the negative transfer within the task and improving the generalization ability and the performance for multi-task RL. We conducted the experiment on Meta-World, a multi-task RL benchmark containing various robotics manipulation tasks. Experimental results show that CMTA outperforms learning each task individually for the first time and achieves substantial performance improvements over the baselines.
Deep Learning for real-time neural decoding of grasp
Authors: Paolo Viviani, Ilaria Gesmundo, Elios Ghinato, Andres Agudelo-Toro, Chiara Vercellino, Giacomo Vitali, Letizia Bergamasco, Alberto Scionti, Marco Ghislieri, Valentina Agostini, Olivier Terzo, Hansjörg Scherberger
Date: 2023-11-02 00:00:00
Tasks: Deep Learning, Time Series

Neural decoding involves correlating signals acquired from the brain to variables in the physical world like limb movement or robot control in Brain Machine Interfaces. In this context, this work starts from a specific pre-existing dataset of neural recordings from monkey motor cortex and presents a Deep Learning-based approach to the decoding of neural signals for grasp type classification. Specifically, we propose here an approach that exploits LSTM networks to classify time series containing neural data (i.e., spike trains) into classes representing the object being grasped. The main goal of the presented approach is to improve over state-of-the-art decoding accuracy without relying on any prior neuroscience knowledge, and leveraging only the capability of deep learning models to extract correlations from data. The paper presents the results achieved for the considered dataset and compares them with previous works on the same dataset, showing a significant improvement in classification accuracy, even if considering simulated real-time decoding.
Adapt On-the-Go: Behavior Modulation for Single-Life Robot Deployment
Authors: Annie S. Chen, Govind Chada, Laura Smith, Archit Sharma, Zipeng Fu, Sergey Levine, Chelsea Finn
Date: 2023-11-02 00:00:00

To succeed in the real world, robots must cope with situations that differ from those seen during training. We study the problem of adapting on-the-fly to such novel scenarios during deployment, by drawing upon a diverse repertoire of previouslylearned behaviors. Our approach, RObust Autonomous Modulation (ROAM), introduces a mechanism based on the perceived value of pre-trained behaviors to select and adapt pre-trained behaviors to the situation at hand. Crucially, this adaptation process all happens within a single episode at test time, without any human supervision. We demonstrate that ROAM enables a robot to adapt rapidly to changes in dynamics both in simulation and on a real Go1 quadruped, even successfully moving forward with roller skates on its feet. Our approach adapts over 2x as efficiently compared to existing methods when facing a variety of out-of-distribution situations during deployment by effectively choosing and adapting relevant behaviors on-the-fly.
Application and Energy-Aware Data Aggregation using Vector Synchronization in Distributed Battery-less IoT Networks
Authors: Chetna Singhal, Subhrajit Barick, Rishabh Sonkar
Date: 2023-11-02 00:00:00

The battery-less Internet of Things (IoT) devices are a key element in the sustainable green initiative for the next-generation wireless networks. These battery-free devices use the ambient energy, harvested from the environment. The energy harvesting environment is dynamic and causes intermittent task execution. The harvested energy is stored in small capacitors and it is challenging to assure the application task execution. The main goal is to provide a mechanism to aggregate the sensor data and provide a sustainable application support in the distributed battery-less IoT network. We model the distributed IoT network system consisting of many battery-free IoT sensor hardware modules and heterogeneous IoT applications that are being supported in the device-edge-cloud continuum. The applications require sensor data from a distributed set of battery-less hardware modules and there is provision of joint control over the module actuators. We propose an application-aware task and energy manager (ATEM) for the IoT devices and a vector-synchronization based data aggregator (VSDA). The ATEM is supported by device-level federated energy harvesting and system-level energy-aware heterogeneous application management. In our proposed framework the data aggregator forecasts the available power from the ambient energy harvester using long-short-term-memory (LSTM) model and sets the device profile as well as the application task rates accordingly. Our proposed scheme meets the heterogeneous application requirements with negligible overhead; reduces the data loss and packet delay; increases the hardware component availability; and makes the components available sooner as compared to the state-of-the-art.
Improving Robustness via Tilted Exponential Layer: A Communication-Theoretic Perspective
Authors: Bhagyashree Puranik, Ahmad Beirami, Yao Qin, Upamanyu Madhow
Date: 2023-11-02 00:00:00
Tasks: Data Augmentation

State-of-the-art techniques for enhancing robustness of deep networks mostly rely on empirical risk minimization with suitable data augmentation. In this paper, we propose a complementary approach motivated by communication theory, aimed at enhancing the signal-to-noise ratio at the output of a neural network layer via neural competition during learning and inference. In addition to standard empirical risk minimization, neurons compete to sparsely represent layer inputs by maximization of a tilted exponential (TEXP) objective function for the layer. TEXP learning can be interpreted as maximum likelihood estimation of matched filters under a Gaussian model for data noise. Inference in a TEXP layer is accomplished by replacing batch norm by a tilted softmax, which can be interpreted as computation of posterior probabilities for the competing signaling hypotheses represented by each neuron. After providing insights via simplified models, we show, by experimentation on standard image datasets, that TEXP learning and inference enhances robustness against noise and other common corruptions, without requiring data augmentation. Further cumulative gains in robustness against this array of distortions can be obtained by appropriately combining TEXP with data augmentation techniques. The code for all our experiments is available at https://github.com/bhagyapuranik/texp_for_robustness.
Time-Independent Information-Theoretic Generalization Bounds for SGLD
Date: 2023-11-02 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Generalization Bounds

We provide novel information-theoretic generalization bounds for stochastic gradient Langevin dynamics (SGLD) under the assumptions of smoothness and dissipativity, which are widely used in sampling and non-convex optimization studies. Our bounds are time-independent and decay to zero as the sample size increases, regardless of the number of iterations and whether the step size is fixed. Unlike previous studies, we derive the generalization error bounds by focusing on the time evolution of the Kullback--Leibler divergence, which is related to the stability of datasets and is the upper bound of the mutual information between output parameters and an input dataset. Additionally, we establish the first information-theoretic generalization bound when the training and test loss are the same by showing that a loss function of SGLD is sub-exponential. This bound is also time-independent and removes the problematic step size dependence in existing work, leading to an improved excess risk bound by combining our analysis with the existing non-convex optimization error bounds.
Tensor Trust: Interpretable Prompt Injection Attacks from an Online Game
Authors: Sam Toyer, Olivia Watkins, Ethan Adrian Mendes, Justin Svegliato, Luke Bailey, Tiffany Wang, Isaac Ong, Karim Elmaaroufi, Pieter Abbeel, Trevor Darrell, Alan Ritter, Stuart Russell
Date: 2023-11-02 00:00:00
Tasks: Instruction Following

While Large Language Models (LLMs) are increasingly being used in real-world applications, they remain vulnerable to prompt injection attacks: malicious third party prompts that subvert the intent of the system designer. To help researchers study this problem, we present a dataset of over 126,000 prompt injection attacks and 46,000 prompt-based "defenses" against prompt injection, all created by players of an online game called Tensor Trust. To the best of our knowledge, this is currently the largest dataset of human-generated adversarial examples for instruction-following LLMs. The attacks in our dataset have a lot of easily interpretable stucture, and shed light on the weaknesses of LLMs. We also use the dataset to create a benchmark for resistance to two types of prompt injection, which we refer to as prompt extraction and prompt hijacking. Our benchmark results show that many models are vulnerable to the attack strategies in the Tensor Trust dataset. Furthermore, we show that some attack strategies from the dataset generalize to deployed LLM-based applications, even though they have a very different set of constraints to the game. We release all data and source code at https://tensortrust.ai/paper
Scalable Probabilistic Forecasting in Retail with Gradient Boosted Trees: A Practitioner's Approach
Authors: Xueying Long, Quang Bui, Grady Oktavian, Daniel F. Schmidt, Christoph Bergmeir, Rakshitha Godahewa, Seong Per Lee, Kaifeng Zhao, Paul Condylis
Date: 2023-11-02 00:00:00
Tasks: Time Series

The recent M5 competition has advanced the state-of-the-art in retail forecasting. However, we notice important differences between the competition challenge and the challenges we face in a large e-commerce company. The datasets in our scenario are larger (hundreds of thousands of time series), and e-commerce can afford to have a larger assortment than brick-and-mortar retailers, leading to more intermittent data. To scale to larger dataset sizes with feasible computational effort, firstly, we investigate a two-layer hierarchy and propose a top-down approach to forecasting at an aggregated level with less amount of series and intermittency, and then disaggregating to obtain the decision-level forecasts. Probabilistic forecasts are generated under distributional assumptions. Secondly, direct training at the lower level with subsamples can also be an alternative way of scaling. Performance of modelling with subsets is evaluated with the main dataset. Apart from a proprietary dataset, the proposed scalable methods are evaluated using the Favorita dataset and the M5 dataset. We are able to show the differences in characteristics of the e-commerce and brick-and-mortar retail datasets. Notably, our top-down forecasting framework enters the top 50 of the original M5 competition, even with models trained at a higher level under a much simpler setting.
Autonomous Learning of Generative Models with Chemical Reaction Network Ensembles
Authors: William Poole, Thomas E. Ouldridge, Manoj Gopalkrishnan
Date: 2023-11-02 00:00:00
Tasks: Form, Learning Theory

Can a micron sized sack of interacting molecules autonomously learn an internal model of a complex and fluctuating environment? We draw insights from control theory, machine learning theory, chemical reaction network theory, and statistical physics to develop a general architecture whereby a broad class of chemical systems can autonomously learn complex distributions. Our construction takes the form of a chemical implementation of machine learning's optimization workhorse: gradient descent on the relative entropy cost function. We show how this method can be applied to optimize any detailed balanced chemical reaction network and that the construction is capable of using hidden units to learn complex distributions. This result is then recast as a form of integral feedback control. Finally, due to our use of an explicit physical model of learning, we are able to derive thermodynamic costs and trade-offs associated to this process.