nils-herrmann/clean_scirepeval huggingface dataset:
Learning Riemannian metric for disease progression modeling
Authors: Samuel Gruffaz, Pierre-Emmanuel Poulet, Etienne Maheux, Bruno Michel Jedynak, Stanley Durrleman

Linear mixed-effect models provide a natural baseline for estimating disease progression using longitudinal data. They provide interpretable models at the cost of modeling assumptions on the progression profiles and their variability across subjects. A significant improvement is to embed the data in a Riemannian manifold and learn patient-specific trajectories distributed around a central geodesic. A few interpretable parameters characterize subject trajectories at the cost of a prior choice of the metric, which determines the shape of the trajectories. We extend this approach by learning the metric from the data allowing more flexibility while keeping the interpretability. Specifically, we learn the metric as the push-forward of the Euclidean metric by a diffeomorphism. This diffeomorphism is estimated iteratively as the composition of radial basis functions belonging to a reproducible kernel Hilbert space. The metric update allows us to improve the forecasting of imaging and clinical biomarkers in the Alzheimer’s Disease Neuroimaging Initiative (ADNI) cohort. Our results compare favorably to the 56 methods benchmarked in the TADPOLE challenge.
Amortized Variational Inference for Simple Hierarchical Models
Authors: Abhinav Agrawal, Justin Domke

It is difficult to use subsampling with variational inference in hierarchical models since the number of local latent variables scales with the dataset. Thus, inference in hierarchical models remains a challenge at a large scale. It is helpful to use a variational family with a structure matching the posterior, but optimization is still slow due to the huge number of local distributions. Instead, this paper suggests an amortized approach where shared parameters simultaneously represent all local distributions. This approach is similarly accurate as using a given joint distribution (e.g., a full-rank Gaussian) but is feasible on datasets that are several orders of magnitude larger. It is also dramatically faster than using a structured variational distribution.
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Authors: ZAIXI ZHANG, Qi Liu, Hao Wang, Chengqiang Lu, Chee-Kong Lee

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In cases where labeled data is scarce, GNNs can be pre-trained on unlabeled molecular data to first learn the general semantic and structural information before being finetuned for specific tasks. However, most existing self-supervised pretraining frameworks for GNNs only focus on node-level or graph-level tasks. These approaches cannot capture the rich information in subgraphs or graph motifs. For example, functional groups (frequently-occurred subgraphs in molecular graphs)  often carry indicative information about the molecular properties. To bridge this gap, we propose Motif-based Graph Self-supervised Learning (MGSSL) by introducing a novel self-supervised motif generation framework for GNNs. First, for motif extraction from molecular graphs, we design a molecule fragmentation method that leverages a retrosynthesis-based algorithm BRICS and additional rules for controlling the size of motif vocabulary. Second, we design a general motif-based generative pretraining framework in which GNNs are asked to make topological and label predictions. 
This generative framework can be implemented in two different ways, i.e., breadth-first or depth-first. 
Finally, to take the multi-scale information in molecular graphs into consideration, we introduce a multi-level self-supervised pre-training. Extensive experiments on various downstream benchmark tasks show that our methods outperform all state-of-the-art baselines.
Revisiting Design Choices in Offline Model Based Reinforcement Learning
Authors: Cong Lu, Philip Ball, Jack Parker-Holder, Michael Osborne, S Roberts

Offline reinforcement learning enables agents to make use of large pre-collected datasets of environment transitions and learn control policies without the need for potentially expensive or unsafe online data collection. Recently, significant progress has been made in offline RL, with the dominant approach becoming methods which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using it to penalize rewards in regions of high uncertainty, solving for a pessimistic MDP that lower bounds the true MDP. Recent work, however, exhibits a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we show these heuristics have significant interactions with other design choices, such as the number of models in the ensemble, the model rollout length and the penalty weight. Furthermore, we compare these uncertainty heuristics under a new evaluation protocol that, for the first time, captures the specific covariate shift induced by model-based RL. This allows us to accurately assess the calibration of different proposed penalties. Finally, with these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces drastically stronger performance than existing hand-tuned methods.
Artistic Style Transfer with Internal-external Learning and Contrastive Learning
Authors: Haibo Chen, Lei Zhao, Zhizhong Wang, Zhang Hui Ming, Zhiwen Zuo, Ailin Li, Wei Xing, Dongming Lu

Although existing artistic style transfer methods have achieved significant improvement with deep neural networks, they still suffer from artifacts such as disharmonious colors and repetitive patterns. Motivated by this, we propose an internal-external style transfer method with two contrastive losses. Specifically, we utilize internal statistics of a single style image to determine the colors and texture patterns of the stylized image, and in the meantime, we leverage the external information of the large-scale style dataset to learn the human-aware style information, which makes the color distributions and texture patterns in the stylized image more reasonable and harmonious. In addition, we argue that existing style transfer methods only consider the content-to-stylization and style-to-stylization relations, neglecting the stylization-to-stylization relations. To address this issue, we introduce two contrastive losses, which pull the multiple stylization embeddings closer to each other when they share the same content or style, but push far away otherwise. We conduct extensive experiments, showing that our proposed method can not only produce visually more harmonious and satisfying artistic images, but also promote the stability and consistency of rendered video clips.
Antipodes of Label Differential Privacy: PATE and ALIBI
Authors: Mani Malek Esmaeili, Ilya Mironov, Karthik Prasad, Igor Shilov, Florian Tramer

We consider the privacy-preserving machine learning (ML) setting where the trained model must satisfy differential privacy (DP) with respect to the labels of the training examples. We propose two novel approaches based on, respectively, the Laplace mechanism and the PATE framework, and demonstrate their effectiveness on standard benchmarks.

While recent work by Ghazi et al. proposed Label DP schemes based on a randomized response mechanism, we argue that additive Laplace noise coupled with Bayesian inference (ALIBI) is a better fit for typical ML tasks. Moreover, we show how to achieve very strong privacy levels in some regimes, with our adaptation of the PATE framework that builds on recent advances in semi-supervised learning.

We complement theoretical analysis of our algorithms' privacy guarantees with empirical evaluation of their memorization properties. Our evaluation suggests that comparing different algorithms according to their provable DP guarantees can be misleading and favor a less private algorithm with a tighter analysis.

Code for implementation of algorithms and memorization attacks is available from https://github.com/facebookresearch/label_dp_antipodes.
Preconditioned Gradient Descent for Over-Parameterized Nonconvex Matrix Factorization
Authors: Gavin Zhang, Salar Fattahi, Richard Y. Zhang

In practical instances of nonconvex matrix factorization, the rank of the true solution $r^{\star}$ is often unknown, so the rank $r$
of the model can be over-specified as $r>r^{\star}$. This over-parameterized regime of matrix factorization significantly slows down the convergence of local search algorithms, from a linear rate with $r=r^{\star}$ to a sublinear rate when $r>r^{\star}$. We propose an inexpensive preconditioner for the matrix sensing variant of nonconvex matrix factorization that restores the convergence rate of gradient descent back to linear, even in the over-parameterized case, while also making it agnostic to possible ill-conditioning in the ground truth. Classical gradient descent in a neighborhood of the solution slows down due to the need for the model matrix factor to become singular. Our key result is that this singularity can be corrected by $\ell_{2}$ regularization with a specific range of values for the damping parameter. In fact, a good damping parameter can be inexpensively estimated from the current iterate. The resulting algorithm, which we call preconditioned gradient descent or PrecGD, is stable under noise, and converges linearly to an information theoretically optimal error bound. Our numerical experiments find that PrecGD works equally well in restoring the linear convergence of other variants of nonconvex matrix factorization in the over-parameterized regime.
Detecting Errors and Estimating Accuracy on Unlabeled Data with Self-training  Ensembles
Authors: Jiefeng Chen, Frederick Liu, Besim Avci, Xi Wu, Yingyu Liang, Somesh Jha

When a deep learning model is deployed in the wild, it can encounter test data drawn from distributions different from the training data distribution and suffer drop in performance. For safe deployment, it is essential to estimate the accuracy of the pre-trained model on the test data. However, the labels for the test inputs are usually not immediately available in practice, and obtaining them can be expensive. This observation leads to two challenging tasks: (1) unsupervised accuracy estimation, which aims to estimate the accuracy of a pre-trained classifier on a set of unlabeled test inputs; (2) error detection, which aims to identify mis-classified test inputs. In this paper, we propose a principled and practically effective framework that simultaneously addresses the two tasks. The proposed framework iteratively learns an ensemble of models to identify mis-classified data points and performs self-training to improve the ensemble with the identified points. Theoretical analysis demonstrates that our framework enjoys provable guarantees for both accuracy estimation and error detection under mild conditions readily satisfied by practical deep learning models. Along with the framework, we proposed and experimented with two instantiations and achieved state-of-the-art results on 59 tasks. For example, on iWildCam, one instantiation reduces the estimation error for unsupervised accuracy estimation by at least 70% and improves the F1 score for error detection by at least 4.7% compared to existing methods.
Improving Transferability of Representations via Augmentation-Aware Self-Supervision
Authors: Hankook Lee, Kibok Lee, Kimin Lee, Honglak Lee, Jinwoo Shin

Recent unsupervised representation learning methods have shown to be effective in a range of vision tasks by learning representations invariant to data augmentations such as random cropping and color jittering. However, such invariance could be harmful to downstream tasks if they rely on the characteristics of the data augmentations, e.g., location- or color-sensitive. This is not an issue just for unsupervised learning; we found that this occurs even in supervised learning because it also learns to predict the same label for all augmented samples of an instance. To avoid such failures and obtain more generalizable representations, we suggest to optimize an auxiliary self-supervised loss, coined AugSelf, that learns the difference of augmentation parameters (e.g., cropping positions, color adjustment intensities) between two randomly augmented samples. Our intuition is that AugSelf encourages to preserve augmentation-aware information in learned representations, which could be beneficial for their transferability. Furthermore, AugSelf can easily be incorporated into recent state-of-the-art representation learning methods with a negligible additional training cost. Extensive experiments demonstrate that our simple idea consistently improves the transferability of representations learned by supervised and unsupervised methods in various transfer learning scenarios. The code is available at https://github.com/hankook/AugSelf.
Sparse Spiking Gradient Descent
Authors: Nicolas Perez-Nieves, Dan F. M. Goodman

There is an increasing interest in emulating Spiking Neural Networks (SNNs) on neuromorphic computing devices due to their low energy consumption. Recent advances have allowed training SNNs to a point where they start to compete with traditional Artificial Neural Networks (ANNs) in terms of accuracy, while at the same time being energy efficient when run on neuromorphic hardware. However, the process of training SNNs is still based on dense tensor operations originally developed for ANNs which do not leverage the spatiotemporally sparse nature of SNNs. We present here the first sparse SNN backpropagation algorithm which achieves the same or better accuracy as current state of the art methods while being significantly faster and more memory efficient. We show the effectiveness of our method on real datasets of varying complexity (Fashion-MNIST, Neuromophic-MNIST and Spiking Heidelberg Digits) achieving a speedup in the backward pass of up to $150$x, and $85\%$ more memory efficient, without losing accuracy.
Controlling Neural Networks with Rule Representations
Authors: Sungyong Seo, Sercan O Arik, Jinsung Yoon, Xiang Zhang, Kihyuk Sohn, Tomas Pfister

We propose a novel training method that integrates rules into deep learning, in a way the strengths of the rules are controllable at inference. Deep Neural Networks with Controllable Rule Representations (DeepCTRL) incorporates a rule encoder into the model coupled with a rule-based objective, enabling a shared representation for decision making. DeepCTRL is agnostic to data type and model architecture. It can be applied to any kind of rule defined for inputs and outputs. The key aspect of DeepCTRL is that it does not require retraining to adapt the rule strength -- at inference, the user can adjust it based on the desired operation point on accuracy vs. rule verification ratio. In real-world domains where incorporating rules is critical -- such as Physics, Retail and Healthcare -- we show the effectiveness of DeepCTRL in teaching rules for deep learning. DeepCTRL improves the trust and reliability of the trained models by significantly increasing their rule verification ratio, while also providing accuracy gains at downstream tasks. Additionally, DeepCTRL enables novel use cases such as hypothesis testing of the rules on data samples, and unsupervised adaptation based on shared rules between datasets.
Class-Disentanglement and Applications in Adversarial Detection and Defense
Authors: Kaiwen Yang, Tianyi Zhou, Yonggang Zhang, Xinmei Tian, Dacheng Tao

What is the minimum necessary information required by a neural net $D(\cdot)$ from an image $x$ to accurately predict its class? Extracting such information in the input space from $x$ can allocate the areas $D(\cdot)$ mainly attending to and shed novel insights to the detection and defense of adversarial attacks. In this paper, we propose ''class-disentanglement'' that trains a variational autoencoder $G(\cdot)$ to extract this class-dependent information as $x - G(x)$ via a trade-off between reconstructing $x$ by $G(x)$ and classifying $x$ by $D(x-G(x))$, where the former competes with the latter in decomposing $x$ so the latter retains only necessary information for classification in $x-G(x)$. We apply it to both clean images and their adversarial images and discover that the perturbations generated by adversarial attacks mainly lie in the class-dependent part $x-G(x)$. The decomposition results also provide novel interpretations to classification and attack models. Inspired by these observations, we propose to conduct adversarial detection and adversarial defense respectively on $x - G(x)$ and $G(x)$, which consistently outperform the results on the original $x$. In experiments, this simple approach substantially improves the detection and defense against different types of adversarial attacks.
Towards Deeper Deep Reinforcement Learning with Spectral Normalization
Authors: Johan Bjorck, Carla P Gomes, Kilian Q Weinberger

In computer vision and natural language processing, innovations in model architecture that increase model capacity have reliably translated into gains in performance. In stark contrast with this trend, state-of-the-art reinforcement learning (RL) algorithms often use small MLPs, and gains in performance typically originate from algorithmic innovations. It is natural to hypothesize that small datasets in RL necessitate simple models to avoid overfitting; however, this hypothesis is untested. In this paper we investigate how RL agents are affected by exchanging the small MLPs with larger modern networks with skip connections and normalization, focusing specifically on actor-critic algorithms. We empirically verify that naively adopting such architectures leads to instabilities and poor performance, likely contributing to the popularity of simple models in practice. However, we show that dataset size is not the limiting factor, and instead argue that instability from taking gradients through the critic is the culprit. We demonstrate that spectral normalization (SN) can mitigate this issue and enable stable training with large modern architectures. After smoothing with SN, larger models yield significant performance improvements --- suggesting that more ``easy'' gains may be had by focusing on model architectures in addition to algorithmic innovations.
ReAct: Out-of-distribution Detection With Rectified Activations
Authors: Yiyou Sun, Chuan Guo, Yixuan Li

Out-of-distribution (OOD) detection has received much attention lately due to its practical importance in enhancing the safe deployment of neural networks. One of the primary challenges is that models often produce highly confident predictions on OOD data, which undermines the driving principle in OOD detection that the model should only be confident about in-distribution samples. In this work, we propose ReAct—a simple and effective technique for reducing model overconfidence on OOD data. Our method is motivated by novel analysis on internal activations of neural networks, which displays highly distinctive signature patterns for OOD distributions. Our method can generalize effectively to different network architectures and different OOD detection scores. We empirically demonstrate that ReAct achieves competitive detection performance on a comprehensive suite of benchmark datasets, and give theoretical explication for our method’s efficacy. On the ImageNet benchmark, ReAct reduces the false positive rate (FPR95) by 25.05% compared to the previous best method.
L2ight: Enabling On-Chip Learning for Optical Neural Networks via Efficient in-situ Subspace Optimization
Authors: Jiaqi Gu, Hanqing Zhu, Chenghao Feng, Zixuan Jiang, Ray Chen, David Z. Pan

Silicon-photonics-based optical neural network (ONN) is a promising hardware platform that could represent a paradigm shift in efficient AI with its CMOS-compatibility, flexibility, ultra-low execution latency, and high energy efficiency. In-situ training on the online programmable photonic chips is appealing but still encounters challenging issues in on-chip implementability, scalability, and efficiency. In this work, we propose a closed-loop ONN on-chip learning framework L2ight to enable scalable ONN mapping and efficient in-situ learning. L2ight adopts a three-stage learning flow that first calibrates the complicated photonic circuit states under challenging physical constraints, then performs photonic core mapping via combined analytical solving and zeroth-order optimization. A subspace learning procedure with multi-level sparsity is integrated into L2ight to enable in-situ gradient evaluation and fast adaptation, unleashing the power of optics for real on-chip intelligence. Extensive experiments demonstrate our proposed L2ight outperforms prior ONN training protocols with 3-order-of-magnitude higher scalability and over 30x better efficiency, when benchmarked on various models and learning tasks. This synergistic framework is the first scalable on-chip learning solution that pushes this emerging field from intractable to scalable and further to efficient for next-generation self-learnable photonic neural chips. From a co-design perspective, L2ight also provides essential insights for hardware-restricted unitary subspace optimization and efficient sparse training. We open-source our framework at the link.
Parameterized Knowledge Transfer for Personalized Federated Learning
Authors: Jie Zhang, Song Guo, Xiaosong Ma, Haozhao Wang, Wenchao Xu, Feijie Wu

In recent years, personalized federated learning (pFL) has attracted increasing attention for its potential in dealing with statistical heterogeneity among clients. However, the state-of-the-art pFL methods rely on model parameters aggregation at the server side, which require all models to have the same structure and size, and thus limits the application for more heterogeneous scenarios. To deal with such model constraints, we exploit the potentials of heterogeneous model settings and propose a novel training framework to employ personalized models for different clients. Specifically, we formulate the aggregation procedure in original pFL into a personalized group knowledge transfer training algorithm, namely, KT-pFL, which enables each client to maintain a personalized soft prediction at the server side to guide the others' local training.  KT-pFL updates the personalized soft prediction of each client by a linear combination of all local soft predictions using a knowledge coefficient matrix, which can adaptively reinforce the collaboration among clients who own similar data distribution. Furthermore, to quantify the contributions of each client to others' personalized training, the knowledge coefficient matrix is parameterized so that it can be trained simultaneously with the models.  The knowledge coefficient matrix and the model parameters are alternatively updated in each round following the gradient descent way. Extensive experiments on various datasets (EMNIST, Fashion\_MNIST, CIFAR-10) are conducted under different settings (heterogeneous models and data distributions). It is demonstrated that the proposed framework is the first federated learning paradigm that realizes personalized model training via parameterized group knowledge transfer while achieving significant performance gain comparing with state-of-the-art algorithms.