nils-herrmann/clean_scirepeval huggingface dataset:
On The Difficulty of Warm-Starting Neural Network Training
Authors: Jordan T. Ash, Ryan P. Adams

In many real-world deployments of machine learning systems, data arrive piecemeal. These learning scenarios may be passive, where data arrive incrementally due to structural properties of the problem (e.g., daily financial data) or active, where samples are selected according to a measure of their quality (e.g., experimental design). In both of these cases, we are building a sequence of models that incorporate an increasing amount of data. We would like each of these models in the sequence to be performant and take advantage of all the data that are available to that point. Conventional intuition suggests that when solving a sequence of related optimization problems of this form, it should be possible to initialize using the solution of the previous iterate---to "warm start'' the optimization rather than initialize from scratch---and see reductions in wall-clock time. However, in practice this warm-starting seems to yield poorer generalization performance than models that have fresh random initializations, even though the final training losses are similar. While it appears that some hyperparameter settings allow a practitioner to close this generalization gap, they seem to only do so in regimes that damage the wall-clock gains of the warm start. Nevertheless, it is highly desirable to be able to warm-start neural network training, as it would dramatically reduce the resource usage associated with the construction of performant deep learning systems. In this work, we take a closer look at this empirical phenomenon and try to understand when and how it occurs. Although the present investigation did not lead to a solution, we hope that a thorough articulation of the problem will spur new research that may lead to improved methods that consume fewer resources during training.
Explainability for fair machine learning
Authors: Tom Begley, Tobias Schwedes, Christopher Frye, Ilya Feige

As the decisions made or influenced by machine learning models increasingly impact our lives, it is crucial to detect, understand, and mitigate unfairness. But even simply determining what ``unfairness'' should mean in a given context is non-trivial: there are many competing definitions, and choosing between them often requires a deep understanding of the underlying task. It is thus tempting to use model explainability to gain insights into model fairness, however existing explainability tools do not reliably indicate whether a model is indeed fair. In this work we present a new approach to explaining fairness in machine learning, based on the Shapley value paradigm. Our fairness explanations attribute a model's overall unfairness to individual input features, even in cases where the model does not operate on sensitive attributes directly. Moreover, motivated by the linearity of Shapley explainability, we propose a meta algorithm for applying existing training-time fairness interventions, wherein one trains a perturbation to the original model, rather than a new model entirely. By explaining the original model, the perturbation, and the fair-corrected model, we gain insight into the accuracy-fairness trade-off that is being made by the intervention. We further show that this meta algorithm enjoys both flexibility and stability benefits with no loss in performance.
Recurrent Independent Mechanisms
Authors: Anirudh Goyal, Alex Lamb, Shagun Sodhani, Jordan Hoffmann, Sergey Levine, Yoshua Bengio, Bernhard Scholkopf

Learning modular structures which reflect the dynamics of the environment can lead to better generalization and robustness to changes which only affect a few of the underlying causes. We propose Recurrent Independent Mechanisms (RIMs), a new recurrent architecture in which multiple groups of recurrent cells operate with nearly independent transition dynamics, communicate only sparingly through the bottleneck of attention, and are only updated at time steps where they are most relevant.  We show that this leads to specialization amongst the RIMs, which in turn allows for dramatically improved generalization on tasks where some factors of variation differ systematically between training and evaluation.
Fast Differentiable Matrix Square Root
Authors: Yue Song, Nicu Sebe, Wei Wang

Computing the matrix square root or its inverse in a differentiable manner is important in a variety of computer vision tasks. Previous methods either adopt the Singular Value Decomposition (SVD) to explicitly factorize the matrix or use the Newton-Schulz iteration (NS iteration) to derive the approximate solution. However, both methods are not computationally efficient enough in either the forward pass or in the backward pass. In this paper, we propose two more efficient variants to compute the differentiable matrix square root. For the forward propagation, one method is to use Matrix Taylor Polynomial (MTP), and the other method is to use Matrix Pad\'e Approximants (MPA). The backward gradient is computed by iteratively solving the continuous-time Lyapunov equation using the matrix sign function. Both methods yield considerable speed-up compared with the SVD or the Newton-Schulz iteration. Experimental results on the de-correlated batch normalization and second-order vision transformer demonstrate that our methods can also achieve competitive and even slightly better performances. The code is available at \href{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}{https://github.com/KingJamesSong/FastDifferentiableMatSqrt}.
Multi-agent Reinforcement Learning for Networked System Control
Authors: Tianshu Chu, Sandeep Chinchali, Sachin Katti

This paper considers multi-agent reinforcement learning (MARL) in networked system control. Specifically, each agent learns a decentralized control policy based on local observations and messages from connected neighbors. We formulate such a networked MARL (NMARL) problem as a spatiotemporal Markov decision process and introduce a spatial discount factor to stabilize the training of each local agent. Further, we propose a new differentiable communication protocol, called NeurComm, to reduce information loss and non-stationarity in NMARL. Based on experiments in realistic NMARL scenarios of adaptive traffic signal control and cooperative adaptive cruise control, an appropriate spatial discount factor effectively enhances the learning curves of non-communicative MARL algorithms, while NeurComm outperforms existing communication protocols in both learning efficiency and control performance.
CDeepEx: Contrastive Deep Explanations
Authors: Amir Feghahati, Christian R. Shelton, Michael J. Pazzani, Kevin Tang

We propose a method which can visually explain the classification decision of deep neural networks (DNNs). There are many proposed methods in machine learning and computer vision seeking to clarify the decision of machine learning black boxes, specifically DNNs.  All of these methods try to gain insight into why the network "chose class A" as an answer. Humans, when searching for explanations, ask two types of questions. The first question is, "Why did you choose this answer?" The second question asks, "Why did you not choose answer B over A?" The previously proposed methods are either not able to provide the latter directly or efficiently.

We introduce a method capable of answering the second question both directly and efficiently. In this work, we limit the inputs to be images. In general, the proposed method generates explanations in the input space of any model capable of efficient evaluation and gradient evaluation. We provide results, showing the superiority of this approach for gaining insight into the inner representation of machine learning models.
Scalable Deep Neural Networks via Low-Rank Matrix Factorization
Authors: Atsushi Yaguchi, Taiji Suzuki, Shuhei Nitta, Yukinobu Sakata, Akiyuki Tanizawa

Compressing deep neural networks (DNNs) is important for real-world applications operating on resource-constrained devices. However, it is difficult to change the model size once the training is completed, which needs re-training to configure models suitable for different devices. In this paper, we propose a novel method that enables DNNs to flexibly change their size after training. We factorize the weight matrices of the DNNs via singular value decomposition (SVD) and change their ranks according to the target size. In contrast with existing methods, we introduce simple criteria that characterize the importance of each basis and layer, which enables to effectively compress the error and complexity of models as little as possible. In experiments on multiple image-classification tasks, our method exhibits favorable performance compared with other methods.
Adversarial Boot Camp: label free certified robustness in one epoch
Authors: Ryan Campbell, Chris Finlay, Adam M Oberman

Machine learning models are vulnerable to adversarial attacks.  One approach to addressing this vulnerability is certification, which focuses on models that are guaranteed to be robust for a given perturbation size.  A drawback of recent certified models is that they are stochastic: they require multiple computationally expensive model evaluations with random noise added to a given image. In our work, we present a deterministic certification approach which results in a certifiably robust model. This approach is based on an equivalence between training with a particular regularized loss, and the expected values of Gaussian averages. We achieve certified models on ImageNet-1k by retraining a model with this loss for one epoch without the use of label information.
A Functional Characterization of Randomly Initialized Gradient Descent in Deep ReLU Networks
Authors: Justin Sahs, Aneel Damaraju, Ryan Pyle, Onur Tavaslioglu, Josue Ortega Caro, Hao Yang Lu, Ankit Patel

Despite their popularity and successes, deep neural networks are poorly understood theoretically and treated as 'black box' systems. Using a functional view of these networks gives us a useful new lens with which to understand them. This allows us us to theoretically or experimentally probe properties of these networks, including the effect of standard initializations, the value of depth, the underlying loss surface, and the origins of generalization. One key result is that generalization results from smoothness of the functional approximation, combined with a flat initial approximation. This smoothness increases with number of units, explaining why massively overparamaterized networks continue to generalize well.
Complex Locomotion Skill Learning via Differentiable Physics
Authors: Jiancheng Liu, Yu Fang, Mingrui Zhang, Jiasheng Zhang, Yidong Ma, Minchen Li, Yuanming Hu, Chenfanfu Jiang, Tiantian Liu

Differentiable physics enables efficient gradient-based optimizations of neural network (NN) controllers. However, existing work typically only delivers NN controllers with limited capability and generalizability. We present a practical learning framework that outputs unified NN controllers capable of tasks with significantly improved complexity and diversity. To systematically improve training robustness and efficiency, we investigated a suite of improvements over the baseline approach, including periodic activation functions, and tailored loss functions. In addition, we find our adoption of batching and a modified Adam optimizer effective in training complex locomotion tasks. We evaluate our framework on differentiable mass-spring and material point method (MPM) simulations, with challenging locomotion tasks and multiple robot designs. Experiments show that our learning framework, based on differentiable physics, delivers better results than reinforcement learning and converges much faster. We demonstrate that users can interactively control soft robot locomotion and switch among multiple goals with specified velocity, height, and direction instructions using a unified NN controller trained in our system.
Preconditioner on Matrix Lie Group for SGD
Authors: Xi-Lin Li

We study two types of preconditioners and preconditioned stochastic gradient descent (SGD) methods in a unified framework. We call the first one the Newton type due to its close relationship to the Newton method, and the second one the Fisher type as its preconditioner is closely related to the inverse of Fisher information matrix. Both preconditioners can be derived from one framework, and efficiently estimated on any matrix Lie groups designated by the user using natural or relative gradient descent minimizing certain preconditioner estimation criteria. Many existing preconditioners and methods, e.g., RMSProp, Adam, KFAC, equilibrated SGD, batch normalization, etc., are special cases of or closely related to either the Newton type or the Fisher type ones. Experimental results on relatively large scale machine learning  problems are reported for performance study.
Byzantine-Robust Learning on Heterogeneous Datasets via Bucketing
Authors: Sai Praneeth Karimireddy, Lie He, Martin Jaggi

In Byzantine robust distributed or federated learning, a central server wants to train a machine learning model over data distributed across multiple workers. However, a fraction of these workers may deviate from the prescribed algorithm and send arbitrary messages. While this problem has received significant attention recently, most current defenses assume that the workers have identical data. For realistic cases when the data across workers are heterogeneous (non-iid), we design new attacks which circumvent current defenses, leading to significant loss of performance. We then propose a simple bucketing scheme that adapts existing robust algorithms to heterogeneous datasets at a negligible computational cost. We also theoretically and experimentally validate our approach, showing that combining bucketing with existing robust algorithms is effective against challenging attacks. Our work is the first to establish guaranteed convergence for the non-iid Byzantine robust problem under realistic assumptions.
SOLAR: Deep Structured Representations for Model-Based Reinforcement Learning
Authors: Marvin Zhang*, Sharad Vikram*, Laura Smith, Pieter Abbeel, Matthew Johnson, Sergey Levine

Model-based reinforcement learning (RL) methods can be broadly categorized as global model methods, which depend on learning models that provide sensible predictions in a wide range of states, or local model methods, which iteratively refit simple models that are used for policy improvement. While predicting future states that will result from the current actions is difficult, local model methods only attempt to understand system dynamics in the neighborhood of the current policy, making it possible to produce local improvements without ever learning to predict accurately far into the future. The main idea in this paper is that we can learn representations that make it easy to retrospectively infer simple dynamics given the data from the current policy, thus enabling local models to be used for policy learning in complex systems. We evaluate our approach against other model-based and model-free RL methods on a suite of robotics tasks, including manipulation tasks on a real Sawyer robotic arm directly from camera images.
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Authors: Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, Tommi S. Jaakkola

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.
Language Models are Open Knowledge Graphs
Authors: Chenguang Wang, Xiao Liu, Dawn Song

This paper shows how to construct knowledge graphs (KGs) from pre-trained language models (e.g., BERT, GPT-2/3), without human supervision. Popular KGs (e.g, Wikidata, NELL) are built in either a supervised or semi-supervised manner, requiring humans to create knowledge. Recent deep language models automatically acquire knowledge from large-scale corpora via pre-training. The stored knowledge has enabled the language models to improve downstream NLP tasks, e.g., answering questions, and writing code and articles. In this paper, we propose an unsupervised method to cast the knowledge contained within language models into KGs. We show that KGs are constructed with a single forward pass of the pre-trained language models (without fine-tuning) over the corpora. We demonstrate the quality of the constructed KGs by comparing to two KGs (Wikidata, TAC KBP) created by humans. Our KGs also provide open factual knowledge that is new in the existing KGs. Our code and KGs will be made publicly available.
Spherical CNNs on Unstructured Grids
Authors: Chiyu Max Jiang, Jingwei Huang, Karthik Kashinath, Prabhat, Philip Marcus, Matthias Niessner

We present an efficient convolution kernel for Convolutional Neural Networks (CNNs) on unstructured grids using parameterized differential operators while focusing on spherical signals such as panorama images or planetary signals. 
To this end, we replace conventional convolution kernels with linear combinations of differential operators that are weighted by learnable parameters. Differential operators can be efficiently estimated on unstructured grids using one-ring neighbors, and learnable parameters can be optimized through standard back-propagation. As a result, we obtain extremely efficient neural networks that match or outperform state-of-the-art network architectures in terms of performance but with a significantly lower number of network parameters. We evaluate our algorithm in an extensive series of experiments on a variety of computer vision and climate science tasks, including shape classification, climate pattern segmentation, and omnidirectional image semantic segmentation. Overall, we present (1) a novel CNN approach on unstructured grids using parameterized differential operators for spherical signals, and (2) we show that our unique kernel parameterization allows our model to achieve the same or higher accuracy with significantly fewer network parameters.
Economy Statistical Recurrent Units For Inferring Nonlinear Granger Causality
Authors: Saurabh Khanna, Vincent Y. F. Tan

Granger causality is a widely-used criterion for analyzing interactions in large-scale networks. As most physical interactions are inherently nonlinear, we consider the problem of inferring the existence of pairwise Granger causality between nonlinearly interacting stochastic processes from their time series measurements. Our proposed approach relies on modeling the embedded nonlinearities in the measurements using a component-wise time series prediction model based on Statistical Recurrent Units (SRUs). We make a case that the network topology of Granger causal relations is directly inferrable from a structured sparse estimate of the internal parameters of the SRU networks trained to predict the processes’ time series measurements. We propose a variant of SRU, called economy-SRU, which, by design has considerably fewer trainable parameters, and therefore less prone to overfitting. The economy-SRU computes a low-dimensional sketch of its high-dimensional hidden state in the form of random projections to generate the feedback for its recurrent processing. Additionally, the internal weight parameters of the economy-SRU are strategically regularized in a group-wise manner to facilitate the proposed network in extracting meaningful predictive features that are highly time-localized to mimic real-world causal events. Extensive experiments are carried out to demonstrate that the proposed economy-SRU based time series prediction model outperforms the MLP, LSTM and attention-gated CNN-based time series models considered previously for inferring Granger causality.
Remember and Forget for Experience Replay
Authors: Guido Novati, Petros Koumoutsakos

Experience replay (ER) is crucial for attaining high data-efficiency in off-policy deep reinforcement learning (RL).  ER entails the recall of experiences obtained in past iterations to compute gradient estimates for the current policy. However, the accuracy of such updates may deteriorate when the policy diverges from past behaviors, possibly undermining the effectiveness of ER. Previous off-policy RL algorithms mitigated this issue by tuning their hyper-parameters in order to abate policy changes. We propose ReF-ER, a method for active management of experiences in the Replay Memory (RM). ReF-ER forgets experiences that would be too unlikely with the current policy and constrains policy changes within a trust region of the behaviors in the RM. We couple ReF-ER with Q-learning, deterministic policy gradient and off-policy gradient methods to show that ReF-ER reliably improves the performance of continuous-action off-policy RL. We complement ReF-ER with a novel off-policy actor-critic algorithm (RACER) for continuous-action control. RACER employs a computationally efficient closed-form approximation of the action values and is shown to be highly competitive with state-of-the-art algorithms on benchmark problems, while being robust to large hyper-parameter variations.
Multi-Agent Hierarchical Reinforcement Learning for Humanoid Navigation
Authors: Glen Berseth, Brandon haworth, Seonghyeon Moon, Mubbasir Kapadia, Petros Faloutsos

Multi-agent reinforcement learning is a particularly challenging problem. Current
methods have made progress on cooperative and competitive environments with
particle-based agents. Little progress has been made on solutions that could op-
erate in the real world with interaction, dynamics, and humanoid robots. In this
work, we make a significant step in multi-agent models on simulated humanoid
robot  navigation  by  combining  Multi-Agent  Reinforcement  Learning  (MARL)
with  Hierarchical  Reinforcement  Learning  (HRL).  We  build  on  top  of  founda-
tional prior  work in  learning low-level physical  controllers for locomotion  and
add a layer to learn decentralized policies for multi-agent goal-directed collision
avoidance systems. A video of our results on a multi-agent pursuit environment
can be seen here