pwc-archive/papers-with-abstracts huggingface dataset:
Estimating Reaction Barriers with Deep Reinforcement Learning
Authors: Adittya Pal
Date: 2024-07-17 00:00:00
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning

Stable states in complex systems correspond to local minima on the associated potential energy surface. Transitions between these local minima govern the dynamics of such systems. Precisely determining the transition pathways in complex and high-dimensional systems is challenging because these transitions are rare events, and isolating the relevant species in experiments is difficult. Most of the time, the system remains near a local minimum, with rare, large fluctuations leading to transitions between minima. The probability of such transitions decreases exponentially with the height of the energy barrier, making the system's dynamics highly sensitive to the calculated energy barriers. This work aims to formulate the problem of finding the minimum energy barrier between two stable states in the system's state space as a cost-minimization problem. We propose solving this problem using reinforcement learning algorithms. The exploratory nature of reinforcement learning agents enables efficient sampling and determination of the minimum energy barrier for transitions.
Energy-Guided Diffusion Sampling for Offline-to-Online Reinforcement Learning
Authors: Xu-Hui Liu, Tian-Shuo Liu, Shengyi Jiang, Ruifeng Chen, Zhilong Zhang, Xinwei Chen, Yang Yu
Date: 2024-07-17 00:00:00
Tasks: MuJoCo, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Combining offline and online reinforcement learning (RL) techniques is indeed crucial for achieving efficient and safe learning where data acquisition is expensive. Existing methods replay offline data directly in the online phase, resulting in a significant challenge of data distribution shift and subsequently causing inefficiency in online fine-tuning. To address this issue, we introduce an innovative approach, \textbf{E}nergy-guided \textbf{DI}ffusion \textbf{S}ampling (EDIS), which utilizes a diffusion model to extract prior knowledge from the offline dataset and employs energy functions to distill this knowledge for enhanced data generation in the online phase. The theoretical analysis demonstrates that EDIS exhibits reduced suboptimality compared to solely utilizing online data or directly reusing offline data. EDIS is a plug-in approach and can be combined with existing methods in offline-to-online RL setting. By implementing EDIS to off-the-shelf methods Cal-QL and IQL, we observe a notable 20% average improvement in empirical performance on MuJoCo, AntMaze, and Adroit environments. Code is available at \url{https://github.com/liuxhym/EDIS}.
A Comprehensive Sustainable Framework for Machine Learning and Artificial Intelligence
Authors: Roberto Pagliari, Peter Hill, Po-Yu Chen, Maciej Dabrowny, Tingsheng Tan, Francois Buet-Golfouse
Date: 2024-07-17 00:00:00
Tasks: Fairness, Meta-Learning, Model Selection

In financial applications, regulations or best practices often lead to specific requirements in machine learning relating to four key pillars: fairness, privacy, interpretability and greenhouse gas emissions. These all sit in the broader context of sustainability in AI, an emerging practical AI topic. However, although these pillars have been individually addressed by past literature, none of these works have considered all the pillars. There are inherent trade-offs between each of the pillars (for example, accuracy vs fairness or accuracy vs privacy), making it even more important to consider them together. This paper outlines a new framework for Sustainable Machine Learning and proposes FPIG, a general AI pipeline that allows for these critical topics to be considered simultaneously to learn the trade-offs between the pillars better. Based on the FPIG framework, we propose a meta-learning algorithm to estimate the four key pillars given a dataset summary, model architecture, and hyperparameters before model training. This algorithm allows users to select the optimal model architecture for a given dataset and a given set of user requirements on the pillars. We illustrate the trade-offs under the FPIG model on three classical datasets and demonstrate the meta-learning approach with an example of real-world datasets and models with different interpretability, showcasing how it can aid model selection.
GraphGuard: Contrastive Self-Supervised Learning for Credit-Card Fraud Detection in Multi-Relational Dynamic Graphs
Authors: Kristófer Reynisson, Marco Schreyer, Damian Borth
Date: 2024-07-17 00:00:00
Tasks: Feature Engineering, Fraud Detection, Self-Supervised Learning

Credit card fraud has significant implications at both an individual and societal level, making effective prevention essential. Current methods rely heavily on feature engineering and labeled information, both of which have significant limitations. In this work, we present GraphGuard, a novel contrastive self-supervised graph-based framework for detecting fraudulent credit card transactions. We conduct experiments on a real-world dataset and a synthetic dataset. Our results provide a promising initial direction for exploring the effectiveness of graph-based self-supervised approaches for credit card fraud detection.
Semantic-Aware Representation of Multi-Modal Data for Data Ingress: A Literature Review
Authors: Pierre Lamart, Yinan Yu, Christian Berger
Date: 2024-07-17 00:00:00
Tasks: Articles, Diversity, Information Retrieval

Machine Learning (ML) is continuously permeating a growing amount of application domains. Generative AI such as Large Language Models (LLMs) also sees broad adoption to process multi-modal data such as text, images, audio, and video. While the trend is to use ever-larger datasets for training, managing this data efficiently has become a significant practical challenge in the industry-double as much data is certainly not double as good. Rather the opposite is important since getting an understanding of the inherent quality and diversity of the underlying data lakes is a growing challenge for application-specific ML as well as for fine-tuning foundation models. Furthermore, information retrieval (IR) from expanding data lakes is complicated by the temporal dimension inherent in time-series data which must be considered to determine its semantic value. This study focuses on the different semantic-aware techniques to extract embeddings from mono-modal, multi-modal, and cross-modal data to enhance IR capabilities in a growing data lake. Articles were collected to summarize information about the state-of-the-art techniques focusing on applications of embedding for three different categories of data modalities.
Dirac--Bianconi Graph Neural Networks -- Enabling Non-Diffusive Long-Range Graph Predictions
Authors: Christian Nauck, Rohan Gorantla, Michael Lindner, Konstantin Schürholt, Antonia S. J. S. Mey, Frank Hellmann
Date: 2024-07-17 00:00:00
Tasks: Graph Neural Network

The geometry of a graph is encoded in dynamical processes on the graph. Many graph neural network (GNN) architectures are inspired by such dynamical systems, typically based on the graph Laplacian. Here, we introduce Dirac--Bianconi GNNs (DBGNNs), which are based on the topological Dirac equation recently proposed by Bianconi. Based on the graph Laplacian, we demonstrate that DBGNNs explore the geometry of the graph in a fundamentally different way than conventional message passing neural networks (MPNNs). While regular MPNNs propagate features diffusively, analogous to the heat equation, DBGNNs allow for coherent long-range propagation. Experimental results showcase the superior performance of DBGNNs over existing conventional MPNNs for long-range predictions of power grid stability and peptide properties. This study highlights the effectiveness of DBGNNs in capturing intricate graph dynamics, providing notable advancements in GNN architectures.
Not All Frequencies Are Created Equal:Towards a Dynamic Fusion of Frequencies in Time-Series Forecasting
Authors: Xingyu Zhang, Siyu Zhao, Zeen Song, Huijie Guo, Jianqi Zhang, Changwen Zheng, Wenwen Qiang
Date: 2024-07-17 00:00:00
Tasks: All, Time Series, Time Series Forecasting

Long-term time series forecasting is a long-standing challenge in various applications. A central issue in time series forecasting is that methods should expressively capture long-term dependency. Furthermore, time series forecasting methods should be flexible when applied to different scenarios. Although Fourier analysis offers an alternative to effectively capture reusable and periodic patterns to achieve long-term forecasting in different scenarios, existing methods often assume high-frequency components represent noise and should be discarded in time series forecasting. However, we conduct a series of motivation experiments and discover that the role of certain frequencies varies depending on the scenarios. In some scenarios, removing high-frequency components from the original time series can improve the forecasting performance, while in others scenarios, removing them is harmful to forecasting performance. Therefore, it is necessary to treat the frequencies differently according to specific scenarios. To achieve this, we first reformulate the time series forecasting problem as learning a transfer function of each frequency in the Fourier domain. Further, we design Frequency Dynamic Fusion (FreDF), which individually predicts each Fourier component, and dynamically fuses the output of different frequencies. Moreover, we provide a novel insight into the generalization ability of time series forecasting and propose the generalization bound of time series forecasting. Then we prove FreDF has a lower bound, indicating that FreDF has better generalization ability. Extensive experiments conducted on multiple benchmark datasets and ablation studies demonstrate the effectiveness of FreDF. The code is available at https://github.com/Zh-XY22/FreDF.
Analyzing the Generalization and Reliability of Steering Vectors
Authors: Daniel Tan, David Chanin, Aengus Lynch, Dimitrios Kanoulas, Brooks Paige, Adria Garriga-Alonso, Robert Kirk
Date: 2024-07-17 00:00:00
Tasks: Language Modeling, Language Modelling

Steering vectors (SVs) have been proposed as an effective approach to adjust language model behaviour at inference time by intervening on intermediate model activations. They have shown promise in terms of improving both capabilities and model alignment. However, the reliability and generalisation properties of this approach are unknown. In this work, we rigorously investigate these properties, and show that steering vectors have substantial limitations both in- and out-of-distribution. In-distribution, steerability is highly variable across different inputs. Depending on the concept, spurious biases can substantially contribute to how effective steering is for each input, presenting a challenge for the widespread use of steering vectors. Out-of-distribution, while steering vectors often generalise well, for several concepts they are brittle to reasonable changes in the prompt, resulting in them failing to generalise well. Overall, our findings show that while steering can work well in the right circumstances, there remain technical difficulties of applying steering vectors to guide models' behaviour at scale. Our code is available at https://github.com/dtch1997/steering-bench
Private and Federated Stochastic Convex Optimization: Efficient Strategies for Centralized Systems
Authors: Roie Reshef, Kfir Y. Levy
Date: 2024-07-17 00:00:00
Tasks: Federated Learning, Stochastic Optimization

This paper addresses the challenge of preserving privacy in Federated Learning (FL) within centralized systems, focusing on both trusted and untrusted server scenarios. We analyze this setting within the Stochastic Convex Optimization (SCO) framework, and devise methods that ensure Differential Privacy (DP) while maintaining optimal convergence rates for homogeneous and heterogeneous data distributions. Our approach, based on a recent stochastic optimization technique, offers linear computational complexity, comparable to non-private FL methods, and reduced gradient obfuscation. This work enhances the practicality of DP in FL, balancing privacy, efficiency, and robustness in a variety of server trust environment.
Temporal receptive field in dynamic graph learning: A comprehensive analysis
Authors: Yannis Karmim, Leshanshui Yang, Raphaël Fournier S'Niehotta, Clément Chatelain, Sébastien Adam, Nicolas Thome
Date: 2024-07-17 00:00:00
Tasks: Benchmarking, Dynamic Link Prediction, Graph Learning, Link Prediction, Recommendation Systems

Dynamic link prediction is a critical task in the analysis of evolving networks, with applications ranging from recommender systems to economic exchanges. However, the concept of the temporal receptive field, which refers to the temporal context that models use for making predictions, has been largely overlooked and insufficiently analyzed in existing research. In this study, we present a comprehensive analysis of the temporal receptive field in dynamic graph learning. By examining multiple datasets and models, we formalize the role of temporal receptive field and highlight their crucial influence on predictive accuracy. Our results demonstrate that appropriately chosen temporal receptive field can significantly enhance model performance, while for some models, overly large windows may introduce noise and reduce accuracy. We conduct extensive benchmarking to validate our findings, ensuring that all experiments are fully reproducible. Code is available at https://github.com/ykrmm/BenchmarkTW .
Virtual Gram staining of label-free bacteria using darkfield microscopy and deep learning
Authors: Cagatay Isil, Hatice Ceylan Koydemir, Merve Eryilmaz, Kevin De Haan, Nir Pillar, Koray Mentesoglu, Aras Firat Unal, Yair Rivenson, Sukantha Chandrasekaran, Omai B. Garner, Aydogan Ozcan
Date: 2024-07-17 00:00:00

Gram staining has been one of the most frequently used staining protocols in microbiology for over a century, utilized across various fields, including diagnostics, food safety, and environmental monitoring. Its manual procedures make it vulnerable to staining errors and artifacts due to, e.g., operator inexperience and chemical variations. Here, we introduce virtual Gram staining of label-free bacteria using a trained deep neural network that digitally transforms darkfield images of unstained bacteria into their Gram-stained equivalents matching brightfield image contrast. After a one-time training effort, the virtual Gram staining model processes an axial stack of darkfield microscopy images of label-free bacteria (never seen before) to rapidly generate Gram staining, bypassing several chemical steps involved in the conventional staining process. We demonstrated the success of the virtual Gram staining workflow on label-free bacteria samples containing Escherichia coli and Listeria innocua by quantifying the staining accuracy of the virtual Gram staining model and comparing the chromatic and morphological features of the virtually stained bacteria against their chemically stained counterparts. This virtual bacteria staining framework effectively bypasses the traditional Gram staining protocol and its challenges, including stain standardization, operator errors, and sensitivity to chemical variations.
Why Do You Grok? A Theoretical Analysis of Grokking Modular Addition
Authors: Mohamad Amin Mohamadi, Zhiyuan Li, Lei Wu, Danica J. Sutherland
Date: 2024-07-17 00:00:00

We present a theoretical explanation of the ``grokking'' phenomenon, where a model generalizes long after overfitting,for the originally-studied problem of modular addition. First, we show that early in gradient descent, when the ``kernel regime'' approximately holds, no permutation-equivariant model can achieve small population error on modular addition unless it sees at least a constant fraction of all possible data points. Eventually, however, models escape the kernel regime. We show that two-layer quadratic networks that achieve zero training loss with bounded $\ell_{\infty}$ norm generalize well with substantially fewer training points, and further show such networks exist and can be found by gradient descent with small $\ell_{\infty}$ regularization. We further provide empirical evidence that these networks as well as simple Transformers, leave the kernel regime only after initially overfitting. Taken together, our results strongly support the case for grokking as a consequence of the transition from kernel-like behavior to limiting behavior of gradient descent on deep networks.
Multi evolutional deep neural networks (Multi-EDNN)
Authors: Hadden Kim, Tamer A. Zaki
Date: 2024-07-17 00:00:00

Evolutional deep neural networks (EDNN) solve partial differential equations (PDEs) by marching the network representation of the solution fields, using the governing equations. Use of a single network to solve coupled PDEs on large domains requires a large number of network parameters and incurs a significant computational cost. We introduce coupled EDNN (C-EDNN) to solve systems of PDEs by using independent networks for each state variable, which are only coupled through the governing equations. We also introduce distributed EDNN (D-EDNN) by spatially partitioning the global domain into several elements and assigning individual EDNNs to each element to solve the local evolution of the PDE. The networks then exchange the solution and fluxes at their interfaces, similar to flux-reconstruction methods, and ensure that the PDE dynamics are accurately preserved between neighboring elements. Together C-EDNN and D-EDNN form the general class of Multi-EDNN methods. We demonstrate these methods with aid of canonical problems including linear advection, the heat equation, and the compressible Navier-Stokes equations in Couette and Taylor-Green flows.
When can transformers compositionally generalize in-context?
Authors: Seijin Kobayashi, Simon Schug, Yassir Akram, Florian Redhardt, Johannes von Oswald, Razvan Pascanu, Guillaume Lajoie, João Sacramento
Date: 2024-07-17 00:00:00

Many tasks can be composed from a few independent components. This gives rise to a combinatorial explosion of possible tasks, only some of which might be encountered during training. Under what circumstances can transformers compositionally generalize from a subset of tasks to all possible combinations of tasks that share similar components? Here we study a modular multitask setting that allows us to precisely control compositional structure in the data generation process. We present evidence that transformers learning in-context struggle to generalize compositionally on this task despite being in principle expressive enough to do so. Compositional generalization becomes possible only when introducing a bottleneck that enforces an explicit separation between task inference and task execution.
UTG: Towards a Unified View of Snapshot and Event Based Models for Temporal Graphs
Authors: Shenyang Huang, Farimah Poursafaei, Reihaneh Rabbany, Guillaume Rabusseau, Emanuele Rossi
Date: 2024-07-17 00:00:00
Tasks: Link Prediction

Many real world graphs are inherently dynamic, constantly evolving with node and edge additions. These graphs can be represented by temporal graphs, either through a stream of edge events or a sequence of graph snapshots. Until now, the development of machine learning methods for both types has occurred largely in isolation, resulting in limited experimental comparison and theoretical crosspollination between the two. In this paper, we introduce Unified Temporal Graph (UTG), a framework that unifies snapshot-based and event-based machine learning models under a single umbrella, enabling models developed for one representation to be applied effectively to datasets of the other. We also propose a novel UTG training procedure to boost the performance of snapshot-based models in the streaming setting. We comprehensively evaluate both snapshot and event-based models across both types of temporal graphs on the temporal link prediction task. Our main findings are threefold: first, when combined with UTG training, snapshot-based models can perform competitively with event-based models such as TGN and GraphMixer even on event datasets. Second, snapshot-based models are at least an order of magnitude faster than most event-based models during inference. Third, while event-based methods such as NAT and DyGFormer outperforms snapshot-based methods on both types of temporal graphs, this is because they leverage joint neighborhood structural features thus emphasizing the potential to incorporate these features into snapshotbased models as well. These findings highlight the importance of comparing model architectures independent of the data format and suggest the potential of combining the efficiency of snapshot-based models with the performance of event-based models in the future.
Voltage-Controlled Magnetoelectric Devices for Neuromorphic Diffusion Process
Authors: Yang Cheng, Qingyuan Shu, Albert Lee, Haoran He, Ivy Zhu, Minzhang Chen, Renhe Chen, ZiRui Wang, Hantao Zhang, Chih-Yao Wang, Shan-Yi Yang, Yu-Chen Hsin, Cheng-Yi Shih, Hsin-Han Lee, Ran Cheng, Kang L. Wang
Date: 2024-07-17 00:00:00
Tasks: Image Generation

Stochastic diffusion processes are pervasive in nature, from the seemingly erratic Brownian motion to the complex interactions of synaptically-coupled spiking neurons. Recently, drawing inspiration from Langevin dynamics, neuromorphic diffusion models were proposed and have become one of the major breakthroughs in the field of generative artificial intelligence. Unlike discriminative models that have been well developed to tackle classification or regression tasks, diffusion models as well as other generative models such as ChatGPT aim at creating content based upon contexts learned. However, the more complex algorithms of these models result in high computational costs using today's technologies, creating a bottleneck in their efficiency, and impeding further development. Here, we develop a spintronic voltage-controlled magnetoelectric memory hardware for the neuromorphic diffusion process. The in-memory computing capability of our spintronic devices goes beyond current Von Neumann architecture, where memory and computing units are separated. Together with the non-volatility of magnetic memory, we can achieve high-speed and low-cost computing, which is desirable for the increasing scale of generative models in the current era. We experimentally demonstrate that the hardware-based true random diffusion process can be implemented for image generation and achieve comparable image quality to software-based training as measured by the Frechet inception distance (FID) score, achieving ~10^3 better energy-per-bit-per-area over traditional hardware.