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Position · Methodology

Alex Gu, Naman Jain, Wen-Ding Li, Manish Shetty Molahalli, Kevin Ellis, Koushik Sen, Armando Solar-Lezama

AI for software engineering has made remarkable progress, becoming a notable success within generative AI. Despite this, achieving fully automated software engineering is still a significant challenge, requiring research efforts across both academia and industry. In this position paper, our goal is threefold. First, we provide a taxonomy of measures and tasks to categorize work towards AI software engineering. Second, we outline the key bottlenecks permeating today's approaches. Finally, we highlight promising paths towards making progress on these bottlenecks to guide future research in this rapidly maturing field.

Position · Methodology

Tobin South, Samuele Marro, Thomas Hardjono, Robert Mahari, Cedric Whitney, Alan Chan, Alex Pentland

The rapid deployment of autonomous AI agents creates urgent challenges in the areas of authorization, accountability, and access control in task delegation. This position paper argues that authenticated and auditable delegation of authority to AI agents is a critical component of mitigating practical risks and unlocking the value of agents. To support this argument, we examine how existing web authentication and authorization protocols, as well as natural language interfaces to common access control mechanisms, can be extended to enable secure authenticated delegation of authority to AI agents. By extending OAuth 2.0 and OpenID Connect with agent-specific credentials and using transparent translation of natural language permissions into robust scoping rules across diverse interaction modalities, we outline how authenticated delegation can be achieved to enable clear chains of accountability while maintaining compatibility with established authentication and web infrastructure for immediate compatibility. This work contributes to ensuring that agentic AI systems perform only appropriate actions. It argues for prioritizing delegation infrastructure as a key component of AI agent governance and provides a roadmap for achieving this.

Position · Methodology

Hanna Wallach, Meera Desai, A. Feder Cooper, Angelina Wang, Chad Atalla, Solon Barocas, Su Lin Blodgett, Alexandra Chouldechova, Emily Corvi, P. Alex Dow 等

The measurement tasks involved in evaluating generative AI (GenAI) systems lack sufficient scientific rigor, leading to what has been described as "a tangle of sloppy tests [and] apples-to-oranges comparisons" (Roose, 2024). In this position paper, we argue that the ML community would benefit from learning from and drawing on the social sciences when developing and using measurement instruments for evaluating GenAI systems. Specifically, our position is that evaluating GenAI systems is a social science measurement challenge. We present a four-level framework, grounded in measurement theory from the social sciences, for measuring concepts related to the capabilities, behaviors, and impacts of GenAI systems. This framework has two important implications: First, it can broaden the expertise involved in evaluating GenAI systems by enabling stakeholders with different perspectives to participate in conceptual debates. Second, it brings rigor to both conceptual and operational debates by offering a set of lenses for interrogating validity.

Optimization · Large Scale, Parallel and Distributed

Hongyao Chen, Tianyang Xu, Xiaojun Wu, Josef Kittler

Batch Normalisation (BN) is widely used in conventional deep neural network training to harmonise the input-output distributions for each batch of data.However, federated learning, a distributed learning paradigm, faces the challenge of dealing with non-independent and identically distributed data among the client nodes. Due to the lack of a coherent methodology for updating BN statistical parameters, standard BN degrades the federated learning performance.To this end, it is urgent to explore an alternative normalisation solution for federated learning. In this work, we resolve the dilemma of the BN layer in federated learning by developing a customised normalisation approach, Hybrid Batch Normalisation (HBN). HBN separates the update of statistical parameters (*i.e.*, means and variances used for evaluation) from that of learnable parameters (*i.e.*, parameters that require gradient updates), obtaining unbiased estimates of global statistical parameters in distributed scenarios. In contrast with the existing solutions, we emphasise the supportive power of global statistics for federated learning. The HBN layer introduces a learnable hybrid distribution factor, allowing each computing node to adaptively mix the statistical parameters of the current batch with the global statistics. Our HBN can serve as a powerful plugin to advance federated learning performance.It reflects promising merits across a wide range of federated learning settings, especially for small batch sizes and heterogeneous data. Code is available at https://github.com/Hongyao-Chen/HybridBN.

Position · Methodology

Golnaz Mesbahi, Parham Mohammad Panahi, Olya Mastikhina, Steven Tang, Martha White, Adam White

In continual RL we want agents capable of never-ending learning, and yet our evaluation methodologies do not reflect this. The standard practice in RL is to assume unfettered access to the deployment environment for the full lifetime of the agent. For example, agent designers select the best performing hyperparameters in Atari by testing each for 200 million frames and then reporting results on 200 million frames. In this position paper, we argue and demonstrate the pitfalls of this inappropriate empirical methodology: lifetime tuning. We provide empirical evidence to support our position by testing DQN and SAC across several of continuing and non-stationary environments with two main findings: (1) lifetime tuning does not allow us to identify algorithms that work well for continual learning---all algorithms equally succeed; (2) recently developed continual RL algorithms outperform standard non-continual algorithms when tuning is limited to a fraction of the agent's lifetime. The goal of this paper is to provide an explanation for why recent progress in continual RL has been mixed and motivate the development of empirical practices that better match the goals of continual RL.

Deep Learning · Foundation Models

Puning Yang, Qizhou Wang, Zhuo Huang, Tongliang Liu, Chengqi Zhang, Bo Han

Loss reweighting has shown significant benefits for machine unlearning with large language models (LLMs). However, their exact functionalities are left unclear and the optimal strategy remains an open question, thus impeding the understanding and improvement of existing methodologies. In this paper, we identify two distinct goals of loss reweighting, namely, Saturation and Importance---the former indicates that those insufficiently optimized data should be emphasized, while the latter stresses some critical data that are most influential for loss minimization. To study their usefulness, we design specific reweighting strategies for each goal and evaluate their respective effects on unlearning. We conduct extensive empirical analyses on well-established benchmarks, and summarize some important observations as follows:(i) Saturation enhances efficacy more than importance-based reweighting, and their combination can yield additional improvements.(ii) Saturation typically allocates lower weights to data with lower likelihoods, whereas importance-based reweighting does the opposite.(iii) The efficacy of unlearning is also largely influenced by the smoothness and granularity of the weight distributions.Based on these findings, we propose SatImp, a simple reweighting method that combines the advantages of both saturation and importance.Empirical results on extensive datasets validate the efficacy of our method, potentially bridging existing research gaps and indicating directions for future research.Our code is available at https://github.com/tmlr-group/SatImp.

Position · Methodology

Ahmed Alaa, Thomas Hartvigsen, Niloufar Golchini, Shiladitya Dutta, Frances Dean, Inioluwa Raji, Travis Zack

Medical large language models (LLMs) research often makes bold claims, from encoding clinical knowledge to reasoning like a physician. These claims are usually backed by evaluation on competitive benchmarks—a tradition inherited from mainstream machine learning. But how do we separate real progress from a leaderboard flex? Medical LLM benchmarks, much like those in other fields, are arbitrarily constructed using medical licensing exam questions. For these benchmarks to truly measure progress, they must accurately capture the real-world tasks they aim to represent. In this position paper, we argue that medical LLM benchmarks should—and indeed can—be empirically evaluated for their construct validity. In the psychological testing literature, “construct validity” refers to the ability of a test to measure an underlying “construct”, that is the actual conceptual target of evaluation. By drawing an analogy between LLM benchmarks and psychological tests, we explain how frameworks from this field can provide empirical foundations for validating benchmarks. To put these ideas into practice, we use real-world clinical data in proof-of-concept experiments to evaluate popular medical LLM benchmarks and report significant gaps in their construct validity. Finally, we outline a vision for a new ecosystem of medical LLM evaluation centered around the creation of valid benchmarks.

Position · Methodology

D. Sculley, William Cukierski, Phil Culliton, Sohier Dane, Maggie Demkin, Ryan Holbrook, Addison Howard, Paul Mooney, Walter Reade, Meg Risdal 等

In this position paper, we observe that empirical evaluation in Generative AI is at a crisis point since traditional ML evaluation and benchmarking strategies are insufficient to meet the needs of evaluating modern GenAI models and systems. There are many reasons for this, including the fact that these models typically have nearly unbounded input and output spaces, typically do not have a well defined ground truth target, and typically exhibit strong feedback loops and prediction dependence based on context of previous model outputs. On top of these critical issues, we argue that the problems of *leakage* and *contamination* are in fact the most important and difficult issues to address for GenAI evaluations. Interestingly, the field of AI Competitions has developed effective measures and practices to combat leakage for the purpose of counteracting cheating by bad actors within a competition setting. This makes AI Competitions an especially valuable (but underutilized) resource. Now is time for the field to view AI Competitions as the gold standard for empirical rigor in GenAI evaluation, and to harness and harvest their results with according value.

Applications · Everything Else

Mengmeng Chen, Xiaohu Wu, QIQI LIU, Tiantian He, Yew Soon ONG, Yaochu Jin, Qicheng Lao, Han Yu

Multi-objective optimization (MOO) exists extensively in machine learning, and aims to find a set of Pareto-optimal solutions, called the Pareto front, e.g., it is fundamental for multiple avenues of research in federated learning (FL). Pareto-Front Learning (PFL) is a powerful method implemented using Hypernetworks (PHNs) to approximate the Pareto front. This method enables the acquisition of a mapping function from a given preference vector to the solutions on the Pareto front. However, most existing PFL approaches still face two challenges: (a) sampling rays in high-dimensional spaces; (b) failing to cover the entire Pareto Front which has a convex shape. Here, we introduce a novel PFL framework, called as PHN-HVVS, which decomposes the design space into Voronoi grids and deploys a genetic algorithm (GA) for Voronoi grid partitioning within high-dimensional space. We put forward a new loss function, which effectively contributes to more extensive coverage of the resultant Pareto front and maximizes the HV Indicator. Experimental results on multiple MOO machine learning tasks demonstrate that PHN-HVVS outperforms the baselines significantly in generating Pareto front. Also, we illustrate that PHN-HVVS advances the methodologies of several recent problems in the FL field. The code is available athttps://github.com/buptcmm/phnhvvs.

Applications

Saurabh Jha, Rohan Arora, Yuji Watanabe, Takumi Yanagawa, Yinfang Chen, Jackson Clark, Bhavya Bhavya, Mudit Verma, Harshit Kumar, Hirokuni Kitahara 等

Realizing the vision of using AI agents to automate critical IT tasks depends on the ability to measure and understand effectiveness of proposed solutions. We introduce ITBench, a framework that offers a systematic methodology for benchmarking AI agents to address real-world IT automation tasks. Our initial release targets three key areas: Site Reliability Engineering (SRE), Compliance and Security Operations (CISO), and Financial Operations (FinOps). The design enables AI researchers to understand the challenges and opportunities of AI agents for IT automation with push-button workflows and interpretable metrics. IT-Bench includes an initial set of 102 real-world scenarios, which can be easily extended by community contributions. Our results show that agents powered by state-of-the-art models resolve only 11.4% of SRE scenarios, 25.2% of CISO scenarios, and 25.8% of FinOps scenarios (excluding anomaly detection). For FinOps-specific anomaly detection (AD) scenarios, AI agents achieve an F1 score of 0.35. We expect ITBench to be a key enabler of AI-driven IT automation that is correct, safe, and fast. IT-Bench, along with a leaderboard and sample agent implementations, is available at https://github.com/ibm/itbench.

Position · Methodology

Kirsten Morehouse, Siddharth Swaroop, Weiwei Pan

The proliferation of LLM bias probes introduces three challenges: we lack (1) principled criteria for selecting appropriate probes, (2) a system for reconciling conflicting results across probes, and (3) formal frameworks for reasoning about when and why experimental findings will generalize to real user behavior. In response, we propose a systematic approach to LLM social bias probing, drawing on insights from the social sciences. Central to this approach is EcoLevels—a novel framework that helps (a) identify appropriate bias probes (b) reconcile conflicting results, and (c) generate predictions about bias generalization. We ground our framework in the social sciences, as many LLM probes are adapted from human studies, and these fields have faced similar challenges when studying bias in humans. Finally, we outline five lessons that demonstrate how LLM bias probing can (and should) benefit from decades of social science research

Optimization · Non-Convex

Luis Scoccola, Uzu Lim, Heather Harrington

Classical unsupervised learning methods like clustering and linear dimensionality reduction parametrize large-scale geometrywhen it is discrete or linear, while more modern methods from manifold learning find low dimensional representation or infer local geometry by constructing a graph on the input data. More recently, topological data analysis popularized the use of simplicial complexes to represent data topology with two main methodologies: topological inference with geometric complexes and large-scale topology representation with Mapper graphs -- central to these is the nerve construction from topology, which builds a simplicial complex given any cover of a space by subsets. While successful, these have limitations: geometric complexes scale poorly with data size, and Mapper graphs can be hard to tune and only contain low dimensional information. In this paper, we propose to study the problem of learning covers in its own right, and from the perspective of optimization. We describe a method to learn topologically-faithful covers of geometric datasets, and show that the simplicial complexes thus obtained can outperform standard topological inference approaches in terms of size, and Mapper-type algorithms in terms of representation of large-scale topology.

Position · Methodology

Maya Bechler-Speicher, Ben Finkelshtein, Fabrizio Frasca, Luis Müller, Jan M Tönshoff, Antoine Siraudin, Viktor Zaverkin, Michael Bronstein, Mathias Niepert, Bryan Perozzi 等

While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and relevance. Current benchmarking practices often lack focus on transformative, real-world applications, favoring narrow domains like two-dimensional molecular graphs over broader, impactful areas such as combinatorial optimization, databases, or chip design. Additionally, many benchmark datasets poorly represent the underlying data, leading to inadequate abstractions and misaligned use cases. Fragmented evaluations and an excessive focus on accuracy further exacerbate these issues, incentivizing overfitting rather than fostering generalizable insights. These limitations have prevented the development of truly useful graph foundation models. This position paper calls for a paradigm shift toward more meaningful benchmarks, rigorous evaluation protocols, and stronger collaboration with domain experts to drive impactful and reliable advances in graph learning research, unlocking the potential of graph learning.

Applications · Chemistry, Physics, and Earth Sciences

Benson Chen, Tomasz Danel, Gabriel Dreiman, Patrick McEnaney, Nikhil Jain, Kirill Novikov, Spurti Akki, Joshua L. Turnbull, Virja Pandya, Boris Belotserkovskii 等

DNA-Encoded Libraries (DELs) represent a transformative technology in drug discovery, facilitating the high-throughput exploration of vast chemical spaces. Despite their potential, the scarcity of publicly available DEL datasets presents a bottleneck for the advancement of machine learning methodologies in this domain. To address this gap, we introduce KinDEL, one of the largest publicly accessible DEL datasets and the first one that includes binding poses from molecular docking experiments. Focused on two kinases, Mitogen-Activated Protein Kinase 14 (MAPK14) and Discoidin Domain Receptor Tyrosine Kinase 1 (DDR1), KinDEL includes 81 million compounds, offering a rich resource for computational exploration. Additionally, we provide comprehensive biophysical assay validation data, encompassing both on-DNA and off-DNA measurements, which we use to evaluate a suite of machine learning techniques, including novel structure-based probabilistic models. We hope that our benchmark, encompassing both 2D and 3D structures, will help advance the development of machine learning models for data-driven hit identification using DELs.

Position · Methodology

Elliot Meyerson, Xin Qiu

Decomposing hard problems into subproblems often makes them easier and more efficient to solve. With the high cost of running LLMs at scale, there is an increasing effort to decompose systems into sets of LLM-based agents, each of whom can be delegated sub-tasks. However, this decomposition (even when automated) is often intuitive, e.g., based on how a human might assign roles to members of a human team. How close are these role decompositions to optimal? This position paper argues that asymptotic analysis with LLM primitives is needed to reason about the efficiency of such problem decompositions, and that insights from such analysis will unlock opportunities for scaling such systems. By treating the LLM forward pass as the atomic unit of computational cost, one can separate out the (often opaque) inner workings of a particular LLM from the inherent efficiency of how a set of LLMs are orchestrated to solve hard problems. In other words, if we want to scale the deployment of LLMs to the limit, instead of anthropomorphizing LLMs, asymptotic analysis with LLM primitives should be used to reason about and develop more powerful decompositions of large problems into LLM agents.

Position · Methodology

Samuel Gabriel Müller, Arik Reuter, Noah Hollmann, David Rügamer, Frank Hutter

Training neural networks on randomly generated artificial datasets yields Bayesian models that capture the prior defined by the dataset-generating distribution.Prior-data Fitted Networks (PFNs) are a class of methods designed to leverage this insight.In an era of rapidly increasing computational resources for pre-training and a near stagnation in the generation of new real-world data in many applications, PFNs are poised to play a more important role across a wide range of applications.They enable the efficient allocation of pre-training compute to low-data scenarios.Originally applied to small Bayesian modeling tasks, the field of PFNs has significantly expanded to address more complex domains and larger datasets. This position paper argues that PFNs and other amortized inference approaches represent the future of Bayesian inference, leveraging amortized learning to tackle data-scarce problems. We thus believe they are a fruitful area of research. In this position paper, we explore their potential and directions to address their current limitations.

Position · Methodology

Marta An Kimmel, Mueed Rehman, Yonatan Bisk, Gary Fedder

In this paper, we examine the manufacturability gap in state-of-the-art generative models for 3D object representations. Many models for generating 3D assets focus on rendering virtual content and do not consider the constraints of real-world manufacturing, such as milling, casting, or injection molding. We demonstrate that existing generative models for computer-aided design representation do not generalize outside of their training datasets or to unmodified real, human-created objects. We identify limitations with the current approaches, including missing manufacturing-readable semantics, the inability to decompose complex shapes into parameterized segments appropriate for computer-aided manufacturing, and a lack of appropriate scoring metrics to assess the generated output versus the true reconstruction. The academic community could greatly impact real-world manufacturing by rallying around pathways to solve these challenges. We offer revised, more realistic datasets and baseline benchmarks as a step in targeting the challenge. In evaluating these datasets, we find that existing models are severely overfit to simpler data.

Deep Learning · Other Representation Learning

Benjamin Vandersmissen, Lucas Deckers, Jose Oramas

Recently within Spiking Neural Networks, a method called Twin Network Augmentation (TNA) has been introduced. This technique claims to improve the validation accuracy of a Spiking Neural Network simply by training two networks in conjunction and matching the logits via the Mean Squared Error loss. In this paper, we validate the viability of this method on a wide range of popular Convolutional Neural Network (CNN) benchmarks and compare this approach to existing Knowledge Distillation schemes. Next, we conduct a in-depth study of the different components that make up TNA and determine that its effectiveness is not solely situated in an increase of trainable parameters, but rather the effect of the training methodology. Finally, we analyse the representations learned by networks trained with TNA and highlight their superiority in a number of tasks, thus proving empirically the applicability of Twin Network Augmentation on CNN models.

Deep Learning · Large Language Models

Junlin Wang, Jue Wang, Ben Athiwaratkun, Ce Zhang, James Y Zou

Recent advances in large language models (LLMs) demonstrate substantial capabilities in natural language understanding and generation tasks. With the growing number of LLMs, how to harness the collective expertise of multiple LLMs is an exciting open direction. Toward this goal, we propose a new approach that leverages the collective strengths of multiple LLMs through a Mixture-of-Agents (MoA) methodology. In our approach, we construct a layered MoA architecture wherein each layer comprises multiple LLM agents. Each agent takes all the outputs from agents in the previous layer as auxiliary information in generating its response. MoA models achieves state-of-art performance on AlpacaEval 2.0, Arena-Hard, MT-Bench, and FLASK, surpassing GPT-4 Omni. For example, our MoA using only open-source LLMs achieves a score of 65.1% on AlpacaEval 2.0 compared to 57.5% by GPT-4 Omni.

Theory · Deep Learning

Haoyuan Sun, Zihao Wu, Bo Xia, Pu Chang, Zibin Dong, Yifu Yuan, Yongzhe Chang, Xueqian Wang

The success of artificial neural networks (ANNs) hinges greatly on the judicious selection of an activation function, introducing non-linearity into network and enabling them to model sophisticated relationships in data. However, the search of activation functions has largely relied on empirical knowledge in the past, lacking theoretical guidance, which has hindered the identification of more effective activation functions. In this work, we offer a proper solution to such issue. Firstly, we theoretically demonstrate the existence of the worst activation function with boundary conditions (WAFBC) from the perspective of information entropy. Furthermore, inspired by the Taylor expansion form of information entropy functional, we propose the Entropy-based Activation Function Optimization (EAFO) methodology. EAFO methodology presents a novel perspective for designing static activation functions in deep neural networks and the potential of dynamically optimizing activation during iterative training. Utilizing EAFO methodology, we derive a novel activation function from ReLU, known as Correction Regularized ReLU (CRReLU). Experiments conducted with vision transformer and its variants on CIFAR-10, CIFAR-100 and ImageNet-1K datasets demonstrate the superiority of CRReLU over existing corrections of ReLU. Extensive empirical studies on task of large language model (LLM) fine-tuning, CRReLU exhibits superior performance compared to GELU, suggesting its broader potential for practical applications.