pwc-archive/papers-with-abstracts huggingface dataset:
Explainable Global Fairness Verification of Tree-Based Classifiers
Authors: Stefano Calzavara, Lorenzo Cazzaro, Claudio Lucchese, Federico Marcuzzi
Date: 2022-09-27 00:00:00
Tasks: Fairness

We present a new approach to the global fairness verification of tree-based classifiers. Given a tree-based classifier and a set of sensitive features potentially leading to discrimination, our analysis synthesizes sufficient conditions for fairness, expressed as a set of traditional propositional logic formulas, which are readily understandable by human experts. The verified fairness guarantees are global, in that the formulas predicate over all the possible inputs of the classifier, rather than just a few specific test instances. Our analysis is formally proved both sound and complete. Experimental results on public datasets show that the analysis is precise, explainable to human experts and efficient enough for practical adoption.
MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction
Authors: Jiahan Liu, Chaochao Yan, Yang Yu, Chan Lu, Junzhou Huang, Le Ou-Yang, Peilin Zhao
Date: 2022-09-27 00:00:00
Tasks: Drug Discovery, Graph Generation, Prediction, Retrosynthesis, Single-step retrosynthesis

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to generate synthons. Reactants are generated by either adding atoms sequentially to synthon graphs or directly adding proper leaving groups. However, both two strategies suffer since adding atoms results in a long prediction sequence which increases generation difficulty, while adding leaving groups can only consider the ones in the training set which results in poor generalization. In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants. Since chemically meaningful motifs are bigger than atoms and smaller than leaving groups, our method enjoys lower prediction complexity than adding atoms and better generalization than adding leaving groups. Experiments on a benchmark dataset show that the proposed model significantly outperforms previous state-of-the-art algorithms.
DCE: Offline Reinforcement Learning With Double Conservative Estimates
Authors: Chen Zhao, Kai Xing Huang, Chun Yuan
Date: 2022-09-27 00:00:00
Tasks: Computational Efficiency, D4RL, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Offline Reinforcement Learning has attracted much interest in solving the application challenge for traditional reinforcement learning. Offline reinforcement learning uses previously-collected datasets to train agents without any interaction. For addressing the overestimation of OOD (out-of-distribution) actions, conservative estimates give a low value for all inputs. Previous conservative estimation methods are usually difficult to avoid the impact of OOD actions on Q-value estimates. In addition, these algorithms usually need to lose some computational efficiency to achieve the purpose of conservative estimation. In this paper, we propose a simple conservative estimation method, double conservative estimates (DCE), which use two conservative estimation method to constraint policy. Our algorithm introduces V-function to avoid the error of in-distribution action while implicit achieving conservative estimation. In addition, our algorithm uses a controllable penalty term changing the degree of conservatism in training. We theoretically show how this method influences the estimation of OOD actions and in-distribution actions. Our experiment separately shows that two conservative estimation methods impact the estimation of all state-action. DCE demonstrates the state-of-the-art performance on D4RL.
Design of experiments for the calibration of history-dependent models via deep reinforcement learning and an enhanced Kalman filter
Authors: Ruben Villarreal, Nikolaos N. Vlassis, Nhon N. Phan, Tommie A. Catanach, Reese E. Jones, Nathaniel A. Trask, Sharlotte L. B. Kramer, WaiChing Sun
Date: 2022-09-27 00:00:00
Tasks: Deep Reinforcement Learning, Experimental Design, Reinforcement Learning (RL)

Experimental data is costly to obtain, which makes it difficult to calibrate complex models. For many models an experimental design that produces the best calibration given a limited experimental budget is not obvious. This paper introduces a deep reinforcement learning (RL) algorithm for design of experiments that maximizes the information gain measured by Kullback-Leibler (KL) divergence obtained via the Kalman filter (KF). This combination enables experimental design for rapid online experiments where traditional methods are too costly. We formulate possible configurations of experiments as a decision tree and a Markov decision process (MDP), where a finite choice of actions is available at each incremental step. Once an action is taken, a variety of measurements are used to update the state of the experiment. This new data leads to a Bayesian update of the parameters by the KF, which is used to enhance the state representation. In contrast to the Nash-Sutcliffe efficiency (NSE) index, which requires additional sampling to test hypotheses for forward predictions, the KF can lower the cost of experiments by directly estimating the values of new data acquired through additional actions. In this work our applications focus on mechanical testing of materials. Numerical experiments with complex, history-dependent models are used to verify the implementation and benchmark the performance of the RL-designed experiments.
Explainable Graph Pyramid Autoformer for Long-Term Traffic Forecasting
Authors: Weiheng Zhong, Tanwi Mallick, Hadi Meidani, Jane Macfarlane, Prasanna Balaprakash
Date: 2022-09-27 00:00:00
Tasks: Graph Neural Network, Temporal Sequences

Accurate traffic forecasting is vital to an intelligent transportation system. Although many deep learning models have achieved state-of-art performance for short-term traffic forecasting of up to 1 hour, long-term traffic forecasting that spans multiple hours remains a major challenge. Moreover, most of the existing deep learning traffic forecasting models are black box, presenting additional challenges related to explainability and interpretability. We develop Graph Pyramid Autoformer (X-GPA), an explainable attention-based spatial-temporal graph neural network that uses a novel pyramid autocorrelation attention mechanism. It enables learning from long temporal sequences on graphs and improves long-term traffic forecasting accuracy. Our model can achieve up to 35 % better long-term traffic forecast accuracy than that of several state-of-the-art methods. The attention-based scores from the X-GPA model provide spatial and temporal explanations based on the traffic dynamics, which change for normal vs. peak-hour traffic and weekday vs. weekend traffic.
Semi-Synchronous Personalized Federated Learning over Mobile Edge Networks
Authors: Chaoqun You, Daquan Feng, Kun Guo, Howard H. Yang, Tony Q. S. Quek
Date: 2022-09-27 00:00:00
Tasks: Federated Learning, Personalized Federated Learning, Scheduling

Personalized Federated Learning (PFL) is a new Federated Learning (FL) approach to address the heterogeneity issue of the datasets generated by distributed user equipments (UEs). However, most existing PFL implementations rely on synchronous training to ensure good convergence performances, which may lead to a serious straggler problem, where the training time is heavily prolonged by the slowest UE. To address this issue, we propose a semi-synchronous PFL algorithm, termed as Semi-Synchronous Personalized FederatedAveraging (PerFedS$^2$), over mobile edge networks. By jointly optimizing the wireless bandwidth allocation and UE scheduling policy, it not only mitigates the straggler problem but also provides convergent training loss guarantees. We derive an upper bound of the convergence rate of PerFedS2 in terms of the number of participants per global round and the number of rounds. On this basis, the bandwidth allocation problem can be solved using analytical solutions and the UE scheduling policy can be obtained by a greedy algorithm. Experimental results verify the effectiveness of PerFedS2 in saving training time as well as guaranteeing the convergence of training loss, in contrast to synchronous and asynchronous PFL algorithms.
Controlling mean exit time of stochastic dynamical systems based on quasipotential and machine learning
Authors: Yang Li, Shenglan Yuan, Shengyuan Xu
Date: 2022-09-27 00:00:00

The mean exit time escaping basin of attraction in the presence of white noise is of practical importance in various scientific fields. In this work, we propose a strategy to control mean exit time of general stochastic dynamical systems to achieve a desired value based on the quasipotential concept and machine learning. Specifically, we develop a neural network architecture to compute the global quasipotential function. Then we design a systematic iterated numerical algorithm to calculate the controller for a given mean exit time. Moreover, we identify the most probable path between metastable attractors with help of the effective Hamilton-Jacobi scheme and the trained neural network. Numerical experiments demonstrate that our control strategy is effective and sufficiently accurate.
Defining and Characterizing Reward Hacking
Authors: Joar Skalse, Nikolaus H. R. Howe, Dmitrii Krasheninnikov, David Krueger
Date: 2022-09-27 00:00:00

We provide the first formal definition of reward hacking, a phenomenon where optimizing an imperfect proxy reward function, $\mathcal{\tilde{R}}$, leads to poor performance according to the true reward function, $\mathcal{R}$. We say that a proxy is unhackable if increasing the expected proxy return can never decrease the expected true return. Intuitively, it might be possible to create an unhackable proxy by leaving some terms out of the reward function (making it "narrower") or overlooking fine-grained distinctions between roughly equivalent outcomes, but we show this is usually not the case. A key insight is that the linearity of reward (in state-action visit counts) makes unhackability a very strong condition. In particular, for the set of all stochastic policies, two reward functions can only be unhackable if one of them is constant. We thus turn our attention to deterministic policies and finite sets of stochastic policies, where non-trivial unhackable pairs always exist, and establish necessary and sufficient conditions for the existence of simplifications, an important special case of unhackability. Our results reveal a tension between using reward functions to specify narrow tasks and aligning AI systems with human values.
Why neural networks find simple solutions: the many regularizers of geometric complexity
Authors: Benoit Dherin, Michael Munn, Mihaela Rosca, David G. T. Barrett
Date: 2022-09-27 00:00:00
Tasks: Deep Learning

In many contexts, simpler models are preferable to more complex models and the control of this model complexity is the goal for many methods in machine learning such as regularization, hyperparameter tuning and architecture design. In deep learning, it has been difficult to understand the underlying mechanisms of complexity control, since many traditional measures are not naturally suitable for deep neural networks. Here we develop the notion of geometric complexity, which is a measure of the variability of the model function, computed using a discrete Dirichlet energy. Using a combination of theoretical arguments and empirical results, we show that many common training heuristics such as parameter norm regularization, spectral norm regularization, flatness regularization, implicit gradient regularization, noise regularization and the choice of parameter initialization all act to control geometric complexity, providing a unifying framework in which to characterize the behavior of deep learning models.
Accelerating the Genetic Algorithm for Large-scale Traveling Salesman Problems by Cooperative Coevolutionary Pointer Network with Reinforcement Learning
Authors: Rui Zhong, Enzhi Zhang, Masaharu Munetomo
Date: 2022-09-27 00:00:00
Tasks: valid

In this paper, we propose a two-stage optimization strategy for solving the Large-scale Traveling Salesman Problems (LSTSPs) named CCPNRL-GA. First, we hypothesize that the participation of a well-performed individual as an elite can accelerate the convergence of optimization. Based on this hypothesis, in the first stage, we cluster the cities and decompose the LSTSPs into multiple subcomponents, and each subcomponent is optimized with a reusable Pointer Network (PtrNet). After subcomponents optimization, we combine all sub-tours to form a valid solution, this solution joins the second stage of optimization with GA. We validate the performance of our proposal on 10 LSTSPs and compare it with traditional EAs. Experimental results show that the participation of an elite individual can greatly accelerate the optimization of LSTSPs, and our proposal has broad prospects for dealing with LSTSPs.
Enhanced Meta Reinforcement Learning using Demonstrations in Sparse Reward Environments
Authors: Desik Rengarajan, Sapana Chaudhary, Jaewon Kim, Dileep Kalathil, Srinivas Shakkottai
Date: 2022-09-26 00:00:00
Tasks: Meta Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Meta reinforcement learning (Meta-RL) is an approach wherein the experience gained from solving a variety of tasks is distilled into a meta-policy. The meta-policy, when adapted over only a small (or just a single) number of steps, is able to perform near-optimally on a new, related task. However, a major challenge to adopting this approach to solve real-world problems is that they are often associated with sparse reward functions that only indicate whether a task is completed partially or fully. We consider the situation where some data, possibly generated by a sub-optimal agent, is available for each task. We then develop a class of algorithms entitled Enhanced Meta-RL using Demonstrations (EMRLD) that exploit this information even if sub-optimal to obtain guidance during training. We show how EMRLD jointly utilizes RL and supervised learning over the offline data to generate a meta-policy that demonstrates monotone performance improvements. We also develop a warm started variant called EMRLD-WS that is particularly efficient for sub-optimal demonstration data. Finally, we show that our EMRLD algorithms significantly outperform existing approaches in a variety of sparse reward environments, including that of a mobile robot.
Electron energy loss spectroscopy database synthesis and automation of core-loss edge recognition by deep-learning neural networks
Authors: Lingli Kong, Zhengran Ji, Huolin L. Xin
Date: 2022-09-26 00:00:00

The ionization edges encoded in the electron energy loss spectroscopy (EELS) spectra enable advanced material analysis including composition analyses and elemental quantifications. The development of the parallel EELS instrument and fast, sensitive detectors have greatly improved the acquisition speed of EELS spectra. However, the traditional way of core-loss edge recognition is experience based and human labor dependent, which limits the processing speed. So far, the low signal-noise ratio and the low jump ratio of the core-loss edges on the raw EELS spectra have been challenging for the automation of edge recognition. In this work, a convolutional-bidirectional long short-term memory neural network (CNN-BiLSTM) is proposed to automate the detection and elemental identification of core-loss edges from raw spectra. An EELS spectral database is synthesized by using our forward model to assist in the training and validation of the neural network. To make the synthesized spectra resemble the real spectra, we collected a large library of experimentally acquired EELS core edges. In synthesize the training library, the edges are modeled by fitting the multi-gaussian model to the real edges from experiments, and the noise and instrumental imperfectness are simulated and added. The well-trained CNN-BiLSTM network is tested against both the simulated spectra and real spectra collected from experiments. The high accuracy of the network, 94.9 %, proves that, without complicated preprocessing of the raw spectra, the proposed CNN-BiLSTM network achieves the automation of core-loss edge recognition for EELS spectra with high accuracy.
Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls
Authors: Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Date: 2022-09-26 00:00:00

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG particle interactions, i.e. develop CG force fields. Graph representations of molecules and supervised training of a graph convolutional neural network architecture are used to learn the potential of mean force through a force matching scheme. In this work, the force acting on each CG particle is correlated to a learned representation of its local environment that goes under the name of SchNet, constructed via continuous filter convolutions. We explore the application of SchNet models to obtain a CG potential for liquid benzene, investigating the effect of model architecture and hyperparameters on the thermodynamic, dynamical, and structural properties of the simulated CG systems, reporting and discussing challenges encountered and future directions envisioned.
Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules
Authors: Dimitris Nasikas, Eleonora Ricci, George Giannakopoulos, Vangelis Karkaletsis, Doros N. Theodorou, Niki Vergadou
Date: 2022-09-26 00:00:00

Due to the wide range of timescales that are present in macromolecular systems, hierarchical multiscale strategies are necessary for their computational study. Coarse-graining (CG) allows to establish a link between different system resolutions and provides the backbone for the development of robust multiscale simulations and analyses. The CG mapping process is typically system- and application-specific, and it relies on chemical intuition. In this work, we explored the application of a Machine Learning strategy, based on Variational Autoencoders, for the development of suitable mapping schemes from the atomistic to the coarse-grained space of molecules with increasing chemical complexity. An extensive evaluation of the effect of the model hyperparameters on the training process and on the final output was performed, and an existing method was extended with the definition of different loss functions and the implementation of a selection criterion that ensures physical consistency of the output. The relationship between the input feature choice and the reconstruction accuracy was analyzed, supporting the need to introduce rotational invariance into the system. Strengths and limitations of the approach, both in the mapping and in the backmapping steps, are highlighted and critically discussed.
Towards Simple and Efficient Task-Adaptive Pre-training for Text Classification
Authors: Arnav Ladkat, Aamir Miyajiwala, Samiksha Jagadale, Rekha Kulkarni, Raviraj Joshi
Date: 2022-09-26 00:00:00
Tasks: Domain Adaptation, text-classification, Text Classification

Language models are pre-trained using large corpora of generic data like book corpus, common crawl and Wikipedia, which is essential for the model to understand the linguistic characteristics of the language. New studies suggest using Domain Adaptive Pre-training (DAPT) and Task-Adaptive Pre-training (TAPT) as an intermediate step before the final finetuning task. This step helps cover the target domain vocabulary and improves the model performance on the downstream task. In this work, we study the impact of training only the embedding layer on the model's performance during TAPT and task-specific finetuning. Based on our study, we propose a simple approach to make the intermediate step of TAPT for BERT-based models more efficient by performing selective pre-training of BERT layers. We show that training only the BERT embedding layer during TAPT is sufficient to adapt to the vocabulary of the target domain and achieve comparable performance. Our approach is computationally efficient, with 78\% fewer parameters trained during TAPT. The proposed embedding layer finetuning approach can also be an efficient domain adaptation technique.
A Comprehensive Review of Trends, Applications and Challenges In Out-of-Distribution Detection
Authors: Navid Ghassemi, Ehsan Fazl-Ersi
Date: 2022-09-26 00:00:00
Tasks: Autonomous Driving, Domain Generalization, Out-of-Distribution Detection

With recent advancements in artificial intelligence, its applications can be seen in every aspect of humans' daily life. From voice assistants to mobile healthcare and autonomous driving, we rely on the performance of AI methods for many critical tasks; therefore, it is essential to assert the performance of models in proper means to prevent damage. One of the shortfalls of AI models in general, and deep machine learning in particular, is a drop in performance when faced with shifts in the distribution of data. Nonetheless, these shifts are always expected in real-world applications; thus, a field of study has emerged, focusing on detecting out-of-distribution data subsets and enabling a more comprehensive generalization. Furthermore, as many deep learning based models have achieved near-perfect results on benchmark datasets, the need to evaluate these models' reliability and trustworthiness for pushing towards real-world applications is felt more strongly than ever. This has given rise to a growing number of studies in the field of out-of-distribution detection and domain generalization, which begs the need for surveys that compare these studies from various perspectives and highlight their straightens and weaknesses. This paper presents a survey that, in addition to reviewing more than 70 papers in this field, presents challenges and directions for future works and offers a unifying look into various types of data shifts and solutions for better generalization.
Paused Agent Replay Refresh
Authors: Benjamin Parr
Date: 2022-09-26 00:00:00
Tasks: Montezuma's Revenge, reinforcement-learning, Reinforcement Learning (RL)

Reinforcement learning algorithms have become more complex since the invention of target networks. Unfortunately, target networks have not kept up with this increased complexity, instead requiring approximate solutions to be computationally feasible. These approximations increase noise in the Q-value targets and in the replay sampling distribution. Paused Agent Replay Refresh (PARR) is a drop-in replacement for target networks that supports more complex learning algorithms without this need for approximation. Using a basic Q-network architecture, and refreshing the novelty values, target values, and replay sampling distribution, PARR gets 2500 points in Montezuma's Revenge after only 30.9 million Atari frames. Finally, interpreting PARR in the context of carbon-based learning offers a new reason for sleep.