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Miscellaneous Aspects of Machine Learning · Unsupervised and Semi-supervised Learning

Namgyu Kang, Jaemin Oh, Youngjoon Hong, Eunbyung Park

The numerical approximation of partial differential equations (PDEs) using neural networks has seen significant advancements through Physics-Informed Neural Networks (PINNs). Despite their straightforward optimization framework and flexibility in implementing various PDEs, PINNs often suffer from limited accuracy due to the spectral bias of Multi-Layer Perceptrons (MLPs), which struggle to effectively learn high-frequency and nonlinear components. Recently, parametric mesh representations in combination with neural networks have been investigated as a promising approach to eliminate the inductive bias of MLPs. However, they usually require high-resolution grids and a large number of collocation points to achieve high accuracy while avoiding overfitting. In addition, the fixed positions of the mesh parameters restrict their flexibility, making accurate approximation of complex PDEs challenging. To overcome these limitations, we propose Physics-Informed Gaussians (PIGs), which combine feature embeddings using Gaussian functions with a lightweight neural network. Our approach uses trainable parameters for the mean and variance of each Gaussian, allowing for dynamic adjustment of their positions and shapes during training. This adaptability enables our model to optimally approximate PDE solutions, unlike models with fixed parameter positions. Furthermore, the proposed approach maintains the same optimization framework used in PINNs, allowing us to benefit from their excellent properties. Experimental results show the competitive performance of our model across various PDEs, demonstrating its potential as a robust tool for solving complex PDEs. Our project page is available at https://namgyukang.github.io/Physics-Informed-Gaussians/

Deep Learning · Large Language Models

Tianyi Zhang, Anshumali Shrivastava

Large language models (LLMs) have shown immense potential across various domains, but their high memory requirements and inference costs remain critical challenges for deployment. Post-training quantization (PTQ) has emerged as a promising technique to reduce memory requirements and decoding latency. However, recent accurate quantization methods often depend on specialized computations or custom data formats to achieve better model quality, which limits their compatibility with popular frameworks, as they require dedicated inference kernels tailored to specific hardware and software platforms, hindering wider adoption. Furthermore, many competitive methods have high resource requirements and computational overhead for quantizing models, making it challenging to scale them to hundreds of billions of parameters. In response to these challenges, we propose LeanQuant (Loss-error-aware network Quantization), a novel quantization method that is accurate, versatile, and scalable. In the existing popular iterative loss-error-based quantization framework, we identify a critical limitation in prior methods: the min-max affine quantization grid fails to preserve model quality due to outliers in inverse Hessian diagonals. To overcome this fundamental issue, we propose learning loss-error-aware grids, instead of using non-adaptive min-max affine grids. Our approach not only produces quantized models that are more accurate but also generalizes to a wider range of quantization types, including affine and non-uniform quantization, enhancing compatibility with more frameworks. Extensive experiments with recent LLMs demonstrate that LeanQuant is highly accurate, comparing favorably against competitive baselines in model quality, and scalable, achieving very accurate quantization of Llama-3.1 405B, one of the largest open-source LLMs to date, using two Quadro RTX 8000-48GB GPUs in 21 hours. Our code is available at https://github.com/LeanModels/LeanQuant.

Social Aspects · Accountability, Transparency and Interpretability

Fengyuan Liu, Nikhil Kandpal, Colin Raffel

The influence of contextual input on the behavior of large language models (LLMs) has prompted the development of context attribution methods that aim to quantify each context span's effect on an LLM's generations. The leave-one-out (LOO) error, which measures the change in the likelihood of the LLM's response when a given span of the context is removed, provides a principled way to perform context attribution, but can be prohibitively expensive to compute for large models. In this work, we introduce AttriBoT, a series of novel techniques for efficiently computing an approximation of the LOO error for context attribution. Specifically, AttriBoT uses cached activations to avoid redundant operations, performs hierarchical attribution to reduce computation, and emulates the behavior of large target models with smaller proxy models. Taken together, AttriBoT can provide a 300x speedup while remaining more faithful to a target model's LOO error than prior context attribution methods. This stark increase in performance makes computing context attributions for a given response $30\times$ faster than generating the response itself, empowering real-world applications that require computing attributions at scale. We release a user-friendly and efficient implementation of AttriBoT to enable efficient LLM interpretability as well as encourage future development of efficient context attribution methods.

Deep Learning · Large Language Models

Martin Klissarov, R Devon Hjelm, Alexander Toshev, Bogdan Mazoure

Large pretrained models are showing increasingly better performance in reasoning and planning tasks across different modalities, opening the possibility to leverage them for complex sequential decision making problems. In this paper, we investigate the capabilities of Large Language Models (LLMs) for reinforcement learning (RL) across a diversity of interactive domains. We evaluate their ability to produce decision-making policies, either directly, by generating actions, or indirectly, by first generating reward models to train an agent with RL. Our results show that, even without task-specific fine-tuning, LLMs excel at reward modeling. In particular, crafting rewards through artificial intelligence (AI) feedback yields the most generally applicable approach and can enhance performance by improving credit assignment and exploration. Finally, in environments with unfamiliar dynamics, we explore how fine-tuning LLMs with synthetic data can significantly improve their reward modeling capabilities while mitigating catastrophic forgetting, further broadening their utility in sequential decision-making tasks.

Applications · Computer Vision

Jianhua Sun, Yuxuan Li, Liang Chai, Cewu Lu

Human trajectory prediction is fundamental for autonomous driving and service robot. The research community has studied various important aspects of this task and made remarkable progress recently. However, there is an essential perspective which is not well exploited in previous research all along, namely individual feedback. Individual feedback exists in the sequential nature of trajectory prediction, where earlier predictions of a target can be verified over time by his ground-truth trajectories to obtain feedback which provides valuable experience for subsequent predictions on the same agent. In this paper, we show such feedback can reveal the strengths and weaknesses of the model's predictions on a specific target and heuristically guide to deliver better predictions on him. We present an interactive adjustment network to effectively model and leverage the feedback. This network first exploits the feedback from previous predictions to dynamically generate an adjuster which then interactively makes appropriate adjustments to current predictions for more accurate ones. We raise a novel displacement expectation loss to train this interactive architecture. Through experiments on representative prediction methods and widely-used benchmarks, we demonstrate the great value of individual feedback and the superior effectiveness of proposed interactive adjustment network.

Social Aspects · Fairness, Equity, Justice and Safety

Tyna Eloundou, Alex Beutel, David Robinson, Keren Gu, Anna-Luisa Brakman, Pamela Mishkin, Meghan Shah, Johannes Heidecke, Lilian Weng, Adam Tauman Kalai

Evaluating chatbot fairness is crucial given their rapid proliferation, yet typical chatbot tasks (e.g., resume writing, entertainment) diverge from the institutional decision-making tasks (e.g., resume screening) which have traditionally been central to discussion of algorithmic fairness. The open-ended nature and diverse use-cases of chatbots necessitate novel methods for bias assessment. This paper addresses these challenges by introducing a scalable counterfactual approach to evaluate "first-person fairness," meaning fairness toward chatbot users based on demographic characteristics. Our method employs a Language Model as a Research Assistant (LMRA) to yield quantitative measures of harmful stereotypes and qualitative analyses of demographic differences in chatbot responses. We apply this approach to assess biases in six of our language models across millions of interactions, covering sixty-six tasks in nine domains and spanning two genders and four races. Independent human annotations corroborate the LMRA-generated bias evaluations. This study represents the first large-scale fairness evaluation based on real-world chat data. We highlight that post-training reinforcement learning techniques significantly mitigate these biases. This evaluation provides a practical methodology for ongoing bias monitoring and mitigation.

Deep Learning · Large Language Models

Yuke Zhu, Yue Zhang, Dongdong Liu, Chi Xie, Zihua Xiong, Bo Zheng, Sheng Guo

Recent advancements in document understanding have been dominated by leveraging large language models (LLMs) and multimodal large models. However, enabling LLMs to comprehend complex document layouts and structural information often necessitates intricate network modifications or costly pre-training, limiting their practical applicability. In this paper, we introduce Group Position Embedding (GPE), a novel and efficient technique to enhance the layout understanding capabilities of LLMs without architectural changes or additional pre-training. GPE achieves this by strategically grouping the attention heads and feeding each group with distinct positional embeddings, effectively encoding layout information relevant to document comprehension. This simple yet powerful method allows for effective integration of layout information within the existing LLM framework. We evaluate GPE against several competitive baselines across five mainstream document tasks. We also introduce a challenging benchmark called BLADE, specifically designed to assess layout comprehension. Extensive experiments on both established and BLADE benchmarks confirm the efficacy of GPE in significantly advancing the state-of-the-art in document understanding. Our code is available at https://github.com/antgroup/GroupPositionEmbedding.git

Applications · Time Series

Qingren Yao, Chao-Han Huck Yang, Renhe Jiang, Yuxuan Liang, Ming Jin, Shirui Pan

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures—encoder-only and decoder-only Transformers—and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Applications · Computer Vision

Görkay Aydemir, Xiongyi Cai, Weidi Xie, Fatma Guney

In this paper, we consider the problem of long-term point tracking, which requires consistent identification of points across multiple frames in a video, despite changes in appearance, lighting, perspective, and occlusions. We target online tracking on a frame-by-frame basis, making it suitable for real-world, streaming scenarios. Specifically, we introduce Track-On, a simple transformer-based model designed for online long-term point tracking. Unlike prior methods that depend on full temporal modeling, our model processes video frames causally without access to future frames, leveraging two memory modules —spatial memory and context memory— to capture temporal information and maintain reliable point tracking over long time horizons. At inference time, it employs patch classification and refinement to identify correspondences and track points with high accuracy. Through extensive experiments, we demonstrate that Track-On sets a new state-of-the-art for online models and delivers superior or competitive results compared to offline approaches on seven datasets, including the TAP-Vid benchmark. Our method offers a robust and scalable solution for real-time tracking in diverse applications. Project page: https://kuis-ai.github.io/track_on

Deep Learning · Sequential Models, Time series

jindong tian, Yuxuan Liang, Ronghui Xu, Peng Chen, Chenjuan Guo, Aoying Zhou, Lujia Pan, Zhongwen Rao, Bin Yang

Air pollution significantly threatens human health and ecosystems, necessitating effective air quality prediction to inform public policy. Traditional approaches are generally categorized into physics-based and data-driven models. Physics-based models usually struggle with high computational demands and closed-system assumptions, while data-driven models may overlook essential physical dynamics, confusing the capturing of spatiotemporal correlations. Although some physics-guided approaches combine the strengths of both models, they often face a mismatch between explicit physical equations and implicit learned representations. To address these challenges, we propose Air-DualODE, a novel physics-guided approach that integrates dual branches of Neural ODEs for air quality prediction. The first branch applies open-system physical equations to capture spatiotemporal dependencies for learning physics dynamics, while the second branch identifies the dependencies not addressed by the first in a fully data-driven way. These dual representations are temporally aligned and fused to enhance prediction accuracy. Our experimental results demonstrate that Air-DualODE achieves state-of-the-art performance in predicting pollutant concentrations across various spatial scales, thereby offering a promising solution for real-world air quality challenges.

Miscellaneous Aspects of Machine Learning · Sequential, Network, and Time Series Modeling

Wei Chen, Yuxuan Liang

The widespread deployment of sensing devices leads to a surge in data for spatio-temporal forecasting applications such as traffic flow, air quality, and wind energy. Although spatio-temporal graph neural networks (STGNNs) have achieved success in modeling various static spatio-temporal forecasting scenarios, real-world spatio-temporal data are typically received in a streaming manner, and the network continuously expands with the installation of new sensors. Thus, spatio-temporal forecasting in streaming scenarios faces dual challenges: the inefficiency of retraining models over newly-arrived data and the detrimental effects of catastrophic forgetting over long-term history. To address these challenges, we propose a novel prompt tuning-based continuous forecasting method, **_EAC_**, following two fundamental tuning principles guided by empirical and theoretical analysis: _**e**xpand **a**nd **c**ompress_, which effectively resolve the aforementioned problems with lightweight tuning parameters. Specifically, we integrate the base STGNN with a continuous prompt pool, utilizing stored prompts (\ie, few learnable parameters) in memory, and jointly optimize them with the base STGNN. This method ensures that the model sequentially learns from the spatio-temporal data stream to accomplish tasks for corresponding periods. Extensive experimental results on multiple real-world datasets demonstrate the multi-faceted superiority of **_EAC_** over the state-of-the-art baselines, including effectiveness, efficiency, universality, etc.

Applications · Computer Vision

Emily Jin, Joy Hsu, Jiajun Wu

State classification of objects and their relations is core to many long-horizon tasks, particularly in robot planning and manipulation. However, the combinatorial explosion of possible object-predicate combinations, coupled with the need to adapt to novel real-world environments, makes it a desideratum for state classification models to generalize to novel queries with few examples. To this end, we propose PHIER, which leverages predicate hierarchies to generalize effectively in few-shot scenarios. PHIER uses an object-centric scene encoder, self-supervised losses that infer semantic relations between predicates, and a hyperbolic distance metric that captures hierarchical structure; it learns a structured latent space of image-predicate pairs that guides reasoning over state classification queries. We evaluate PHIER in the CALVIN and BEHAVIOR robotic environments and show that PHIER significantly outperforms existing methods in few-shot, out-of-distribution state classification, and demonstrates strong zero- and few-shot generalization from simulated to real-world tasks. Our results demonstrate that leveraging predicate hierarchies improves performance on state classification tasks with limited data.

Social Aspects · Everything Else

Myra Cheng, Alicia DeVrio, Lisa Egede, Su Lin Blodgett, Alexandra Olteanu

Many state-of-the-art generative AI (GenAI) systems are increasingly prone to anthropomorphic behaviors, i.e., to generating outputs that are perceived to be human-like. While this has led to scholars increasingly raising concerns about possible negative impacts such anthropomorphic AI systems can give rise to, anthropomorphism in AI development, deployment, and use remains vastly overlooked, understudied, and underspecified. In this blog post, we argue that we cannot thoroughly map the social impacts of generative AI without mapping the social impacts of anthropomorphic AI, and outline a call to action.

Social Aspects · Accountability, Transparency and Interpretability

Gabriele Dominici, Pietro Barbiero, Francesco Giannini, Martin Gjoreski, Giuseppe Marra, Marc Langheinrich

Current deep learning models are not designed to simultaneously address three fundamental questions: predict class labels to solve a given classification task (the "What?"), simulate changes in the situation to evaluate how this impacts class predictions (the "How?"), and imagine how the scenario should change to result in different class predictions (the "Why not?"). While current approaches in causal representation learning and concept interpretability are designed to address some of these questions individually (such as Concept Bottleneck Models, which address both ``what'' and ``how'' questions), no current deep learning model is specifically built to answer all of them at the same time. To bridge this gap, we introduce CounterFactual Concept Bottleneck Models (CF-CBMs), a class of models designed to efficiently address the above queries all at once without the need to run post-hoc searches. Our experimental results demonstrate that CF-CBMs: achieve classification accuracy comparable to black-box models and existing CBMs (“What?”), rely on fewer important concepts leading to simpler explanations (“How?”), and produce interpretable, concept-based counterfactuals (“Why not?”). Additionally, we show that training the counterfactual generator jointly with the CBM leads to two key improvements: (i) it alters the model's decision-making process, making the model rely on fewer important concepts (leading to simpler explanations), and (ii) it significantly increases the causal effect of concept interventions on class predictions, making the model more responsive to these changes.

Deep Learning · Large Language Models

Hojae Han, seung-won hwang, Rajhans Samdani, Yuxiong He

Large language models (LLMs) have proven invaluable for code generation, particularly in interactive settings. However, existing code generation benchmarks fail to capture the diverse feedback encountered in multi-turn interactions, limiting our ability to evaluate LLMs in these contexts. To address this gap, we present a set of novel benchmarks that explicitly model the quality of feedback provided to code generation LLMs. Our contributions are threefold: **First**, we introduce CONVCODEWORLD, a novel and reproducible environment for benchmarking interactive code generation. CONVCODEWORLD simulates 9 distinct interactive code generation scenarios while systematically combining three types of feedback: (a) compilation feedback; (b) execution feedback with varying test coverage; (c) verbal feedback generated by GPT-4o with different levels of expertise. **Second**, we introduce CONVCODEBENCH, a fast, static version of benchmark that uses pre-generated feedback logs, eliminating the need for costly dynamic verbal feedback generation while maintainingstrong Spearman’s rank correlations (0.82 to 0.99) with CONVCODEWORLD. **Third**, extensive evaluations of both closed-source and open-source LLMs including R1-Distill on CONVCODEWORLD reveal key insights: (a) LLM performance varies significantly based on the feedback provided; (b) Weaker LLMs, with sufficient feedback, can outperform single-turn results of state-of-the-art LLMs without feedback; (c) Training on a specific feedback combination can limit an LLM’s ability to utilize unseen combinations; (d) LLMs solve problems in fewer turns (high MRR) may not solve as many problems overall (high Recall), and vice versa. All implementations and benchmarks will be made publicly available at https://huggingface.co/spaces/ConvCodeWorld/ConvCodeWorld

Applications · Chemistry and Drug Discovery

Song Li, Yang Tan, Song Ke, liang hong, Bingxin Zhou

Immunogenicity prediction is a central topic in reverse vaccinology for finding candidate vaccines that can trigger protective immune responses. Existing approaches typically rely on highly compressed features and simple model architectures, leading to limited prediction accuracy and poor generalizability. To address these challenges, we introduce VenusVaccine, a novel deep learning solution with a dual attention mechanism that integrates pre-trained latent vector representations of protein sequences and structures. We also compile the most comprehensive immunogenicity dataset to date, encompassing over 7000 antigen sequences, structures, and immunogenicity labels from bacteria, viruses, and tumors. Extensive experiments demonstrate that VenusVaccine outperforms existing methods across a wide range of evaluation metrics. Furthermore, we establish a post-hoc validation protocol to assess the practical significance of deep learning models in tackling vaccine design challenges. Our work provides an effective tool for vaccine design and sets valuable benchmarks for future research. The implementation is at \url{https://github.com/songleee/VenusVaccine}.

Applications · Language, Speech and Dialog

Yuxin Wang, Xiaomeng Zhu, Weimin Lyu, Saeed Hassanpour, Soroush Vosoughi

Handling implicit language is essential for natural language processing systems to achieve precise text understanding and facilitate natural interactions with users. Despite its importance, the absence of a metric for accurately measuring the implicitness of language significantly constrains the depth of analysis possible in evaluating models' comprehension capabilities. This paper addresses this gap by developing a scalar metric that quantifies the implicitness level of language without relying on external references. Drawing on principles from traditional linguistics, we define "implicitness" as the divergence between semantic meaning and pragmatic interpretation. To operationalize this definition, we introduce ImpScore, a reference-free metric formulated through an interpretable regression model. This model is trained using pairwise contrastive learning on a specially curated dataset consisting of (*implicit sentence*, *explicit sentence*) pairs. We validate ImpScore through a user study that compares its assessments with human evaluations on out-of-distribution data, demonstrating its accuracy and strong correlation with human judgments. Additionally, we apply ImpScore to hate speech detection datasets, illustrating its utility and highlighting significant limitations in current large language models' ability to understand highly implicit content. Our metric is publicly available at https://github.com/audreycs/ImpScore.

Social Aspects · Accountability, Transparency and Interpretability

Federico Adolfi, Martina G. Vilas, Todd Wareham

Many proposed applications of neural networks in machine learning, cognitive/brain science, and society hinge on the feasibility of inner interpretability via circuit discovery. This calls for empirical and theoretical explorations of viable algorithmic options. Despite advances in the design and testing of heuristics, there are concerns about their scalability and faithfulness at a time when we lack understanding of the complexity properties of the problems they are deployed to solve. To address this, we study circuit discovery with classical and parameterized computational complexity theory: (1) we describe a conceptual scaffolding to reason about circuit finding queries in terms of affordances for description, explanation, prediction and control; (2) we formalize a comprehensive set of queries for mechanistic explanation, and propose a formal framework for their analysis; (3) we use it to settle the complexity of many query variants and relaxations of practical interest on multi-layer perceptrons. Our findings reveal a challenging complexity landscape. Many queries are intractable, remain fixed-parameter intractable relative to model/circuit features, and inapproximable under additive, multiplicative, and probabilistic approximation schemes. To navigate this landscape, we prove there exist transformations to tackle some of these hard problems with better-understood heuristics, and prove the tractability or fixed-parameter tractability of more modest queries which retain useful affordances. This framework allows us to understand the scope and limits of interpretability queries, explore viable options, and compare their resource demands on existing and future architectures.

Jianxin Zhang, Josh Viktorov, Doosan Jung, Emily Pitler

Neural Stochastic Differential Equations (Neural SDEs) have emerged as powerful mesh-free generative models for continuous stochastic processes, with critical applications in fields such as finance, physics, and biology. Previous state-of-the-art methods have relied on adversarial training, such as GANs, or on minimizing distance measures between processes using signature kernels. However, GANs suffer from issues like instability, mode collapse, and the need for specialized training techniques, while signature kernel-based methods require solving linear PDEs and backpropagating gradients through the solver, whose computational complexity scales quadratically with the discretization steps. In this paper, we identify a novel class of strictly proper scoring rules for comparing continuous Markov processes. This theoretical finding naturally leads to a novel approach called Finite Dimensional Matching (FDM) for training Neural SDEs. Our method leverages the Markov property of SDEs to provide a computationally efficient training objective. This scoring rule allows us to bypass the computational overhead associated with signature kernels and reduces the training complexity from $O(D^2)$ to $O(D)$ per epoch, where $D$ represents the number of discretization steps of the process. We demonstrate that FDM achieves superior performance, consistently outperforming existing methods in terms of both computational efficiency and generative quality.

Miscellaneous Aspects of Machine Learning · Causality

Yuxin Wang, Maresa Schröder, Dennis Frauen, Jonas Schweisthal, Konstantin Hess, Stefan Feuerriegel

Constructing confidence intervals (CIs) for the average treatment effect (ATE) from patient records is crucial to assess the effectiveness and safety of drugs. However, patient records typically come from different hospitals, thus raising the question of how multiple observational/experimental datasets can be effectively combined for this purpose. In our paper, we propose a new method that estimates the ATE from multiple observational/experimental datasets and provides valid CIs. Our method makes little assumptions about the observational datasets and is thus widely applicable in medical practice. The key idea of our method is that we leverage prediction-powered inferences and thereby essentially `shrink' the CIs so that we offer more precise uncertainty quantification as compared to na{\"i}ve approaches. We further prove the unbiasedness of our method and the validity of our CIs. We confirm our theoretical results through various numerical experiments.