pwc-archive/papers-with-abstracts huggingface dataset:
Probing the limitations of multimodal language models for chemistry and materials research
Authors: Nawaf Alampara, Mara Schilling-Wilhelmi, Martiño Ríos-García, Indrajeet Mandal, Pranav Khetarpal, Hargun Singh Grover, N. M. Anoop Krishnan, Kevin Maik Jablonka
Date: 2024-11-25 00:00:00
Tasks: Experimental Design, Spatial Reasoning

Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to experimental design and data analysis. A key capability for such systems is the ability to process and reason about scientific information in both visual and textual forms - from interpreting spectroscopic data to understanding laboratory setups. Here, we introduce MaCBench, a comprehensive benchmark for evaluating how vision-language models handle real-world chemistry and materials science tasks across three core aspects: data extraction, experimental understanding, and results interpretation. Through a systematic evaluation of leading models, we find that while these systems show promising capabilities in basic perception tasks - achieving near-perfect performance in equipment identification and standardized data extraction - they exhibit fundamental limitations in spatial reasoning, cross-modal information synthesis, and multi-step logical inference. Our insights have important implications beyond chemistry and materials science, suggesting that developing reliable multimodal AI scientific assistants may require advances in curating suitable training data and approaches to training those models.
Performance Evaluation of Deep Learning-Based State Estimation: A Comparative Study of KalmanNet
Authors: Arian Mehrfard, Bharanidhar Duraisamy, Stefan Haag, Florian Geiss
Date: 2024-11-25 00:00:00
Tasks: State Estimation

Kalman Filters (KF) are fundamental to real-time state estimation applications, including radar-based tracking systems used in modern driver assistance and safety technologies. In a linear dynamical system with Gaussian noise distributions the KF is the optimal estimator. However, real-world systems often deviate from these assumptions. This deviation combined with the success of deep learning across many disciplines has prompted the exploration of data driven approaches that leverage deep learning for filtering applications. These learned state estimators are often reported to outperform traditional model based systems. In this work, one prevalent model, KalmanNet, was selected and evaluated on automotive radar data to assess its performance under real-world conditions and compare it to an interacting multiple models (IMM) filter. The evaluation is based on raw and normalized errors as well as the state uncertainty. The results demonstrate that KalmanNet is outperformed by the IMM filter and indicate that while data-driven methods such as KalmanNet show promise, their current lack of reliability and robustness makes them unsuited for safety-critical applications.
Curvature in the Looking-Glass: Optimal Methods to Exploit Curvature of Expectation in the Loss Landscape
Authors: Jed A. Duersch, Tommie A. Catanach, Alexander Safonov, Jeremy Wendt
Date: 2024-11-25 00:00:00
Tasks: Quantization

Harnessing the local topography of the loss landscape is a central challenge in advanced optimization tasks. By accounting for the effect of potential parameter changes, we can alter the model more efficiently. Contrary to standard assumptions, we find that the Hessian does not always approximate loss curvature well, particularly near gradient discontinuities, which commonly arise in deep learning architectures. We present a new conceptual framework to understand how curvature of expected changes in loss emerges in architectures with many rectified linear units. Each ReLU creates a parameter boundary that, when crossed, induces a pseudorandom gradient perturbation. Our derivations show how these discontinuities combine to form a glass-like structure, similar to amorphous solids that contain microscopic domains of strong, but random, atomic alignment. By estimating the density of the resulting gradient variations, we can bound how the loss may change with parameter movement. Our analysis includes the optimal kernel and sample distribution for approximating glass density from ordinary gradient evaluations. We also derive the optimal modification to quasi-Newton steps that incorporate both glass and Hessian terms, as well as certain exactness properties that are possible with Nesterov-accelerated gradient updates. Our algorithm, Alice, tests these techniques to determine which curvature terms are most impactful for training a given architecture and dataset. Additional safeguards enforce stable exploitation through step bounds that expand on the functionality of Adam. These theoretical and experimental tools lay groundwork to improve future efforts (e.g., pruning and quantization) by providing new insight into the loss landscape.
Explainable AI Approach using Near Misses Analysis
Authors: Eran Kaufman, Avivit Levy
Date: 2024-11-25 00:00:00
Tasks: Decision Making

This paper introduces a novel XAI approach based on near-misses analysis (NMA). This approach reveals a hierarchy of logical 'concepts' inferred from the latent decision-making process of a Neural Network (NN) without delving into its explicit structure. We examined our proposed XAI approach on different network architectures that vary in size and shape (e.g., ResNet, VGG, EfficientNet, MobileNet) on several datasets (ImageNet and CIFAR100). The results demonstrate its usability to reflect NNs latent process of concepts generation. We generated a new metric for explainability. Moreover, our experiments suggest that efficient architectures, which achieve a similar accuracy level with much less neurons may still pay the price of explainability and robustness in terms of concepts generation. We, thus, pave a promising new path for XAI research to follow.
Decision Making under the Exponential Family: Distributionally Robust Optimisation with Bayesian Ambiguity Sets
Authors: Charita Dellaporta, Patrick O'Hara, Theodoros Damoulas
Date: 2024-11-25 00:00:00
Tasks: Bayesian Inference, Decision Making, Decision Making Under Uncertainty

Decision making under uncertainty is challenging as the data-generating process (DGP) is often unknown. Bayesian inference proceeds by estimating the DGP through posterior beliefs on the model's parameters. However, minimising the expected risk under these beliefs can lead to suboptimal decisions due to model uncertainty or limited, noisy observations. To address this, we introduce Distributionally Robust Optimisation with Bayesian Ambiguity Sets (DRO-BAS) which hedges against model uncertainty by optimising the worst-case risk over a posterior-informed ambiguity set. We provide two such sets, based on posterior expectations (DRO-BAS(PE)) or posterior predictives (DRO-BAS(PP)) and prove that both admit, under conditions, strong dual formulations leading to efficient single-stage stochastic programs which are solved with a sample average approximation. For DRO-BAS(PE) this covers all conjugate exponential family members while for DRO-BAS(PP) this is shown under conditions on the predictive's moment generating function. Our DRO-BAS formulations outperform existing Bayesian DRO on the Newsvendor problem and achieve faster solve times with comparable robustness on the Portfolio problem.
KL-geodesics flow matching with a novel sampling scheme
Authors: Egor Sevriugov, Ivan Oseledets
Date: 2024-11-25 00:00:00
Tasks: Text Generation

Non-autoregressive language models generate all tokens simultaneously, offering potential speed advantages over traditional autoregressive models, but they face challenges in modeling the complex dependencies inherent in text data. In this work, we investigate a conditional flow matching approach for text generation. We represent tokens as one-hot vectors in a \(V\)-dimensional simplex and utilize geodesics under the Kullback-Leibler (KL) divergence, which correspond to linear interpolation in logit space. We provide a theoretical justification that maximizing the conditional likelihood \(P_{\theta}(x_1 \mid x_t, t)\) yields the exact flow matching velocity under logit interpolation. To address the suboptimal performance of basic inference, we propose a novel empirical sampling scheme that iteratively samples from the conditional distribution and introduces additional noise, significantly improving results despite lacking full theoretical underpinnings. Furthermore, we propose a hybrid inference method that combines the basic approach with the sampling scheme. This method demonstrates superior performance on both conditional and unconditional text generation experiments compared to previous SOTA method for discrete flow matching.
XAI and Android Malware Models
Authors: Maithili Kulkarni, Mark Stamp
Date: 2024-11-25 00:00:00
Tasks: Android Malware Detection, Explainable artificial intelligence, Explainable Artificial Intelligence (XAI), Malware Classification, Malware Detection

Android malware detection based on machine learning (ML) and deep learning (DL) models is widely used for mobile device security. Such models offer benefits in terms of detection accuracy and efficiency, but it is often difficult to understand how such learning models make decisions. As a result, these popular malware detection strategies are generally treated as black boxes, which can result in a lack of trust in the decisions made, as well as making adversarial attacks more difficult to detect. The field of eXplainable Artificial Intelligence (XAI) attempts to shed light on such black box models. In this paper, we apply XAI techniques to ML and DL models that have been trained on a challenging Android malware classification problem. Specifically, the classic ML models considered are Support Vector Machines (SVM), Random Forest, and $k$-Nearest Neighbors ($k$-NN), while the DL models we consider are Multi-Layer Perceptrons (MLP) and Convolutional Neural Networks (CNN). The state-of-the-art XAI techniques that we apply to these trained models are Local Interpretable Model-agnostic Explanations (LIME), Shapley Additive exPlanations (SHAP), PDP plots, ELI5, and Class Activation Mapping (CAM). We obtain global and local explanation results, and we discuss the utility of XAI techniques in this problem domain. We also provide a literature review of XAI work related to Android malware.
Towards Efficient Model-Heterogeneity Federated Learning for Large Models
Authors: Ruofan Jia, Weiying Xie, Jie Lei, Haonan Qin, Jitao Ma, Leyuan Fang
Date: 2024-11-25 00:00:00
Tasks: Edge-computing, Federated Learning, parameter-efficient fine-tuning

As demand grows for complex tasks and high-performance applications in edge computing, the deployment of large models in federated learning has become increasingly urgent, given their superior representational power and generalization capabilities. However, the resource constraints and heterogeneity among clients present significant challenges to this deployment. To tackle these challenges, we introduce HeteroTune, an innovative fine-tuning framework tailored for model-heterogeneity federated learning (MHFL). In particular, we propose a novel parameter-efficient fine-tuning (PEFT) structure, called FedAdapter, which employs a multi-branch cross-model aggregator to enable efficient knowledge aggregation across diverse models. Benefiting from the lightweight FedAdapter, our approach significantly reduces both the computational and communication overhead. Finally, our approach is simple yet effective, making it applicable to a wide range of large model fine-tuning tasks. Extensive experiments on computer vision (CV) and natural language processing (NLP) tasks demonstrate that our method achieves state-of-the-art results, seamlessly integrating efficiency and performance.
Learning Predictive Checklists with Probabilistic Logic Programming
Authors: Yukti Makhija, Edward De Brouwer, Rahul G. Krishnan
Date: 2024-11-25 00:00:00
Tasks: Time Series

Checklists have been widely recognized as effective tools for completing complex tasks in a systematic manner. Although originally intended for use in procedural tasks, their interpretability and ease of use have led to their adoption for predictive tasks as well, including in clinical settings. However, designing checklists can be challenging, often requiring expert knowledge and manual rule design based on available data. Recent work has attempted to address this issue by using machine learning to automatically generate predictive checklists from data, although these approaches have been limited to Boolean data. We propose a novel method for learning predictive checklists from diverse data modalities, such as images and time series. Our approach relies on probabilistic logic programming, a learning paradigm that enables matching the discrete nature of checklist with continuous-valued data. We propose a regularization technique to tradeoff between the information captured in discrete concepts of continuous data and permit a tunable level of interpretability for the learned checklist concepts. We demonstrate that our method outperforms various explainable machine learning techniques on prediction tasks involving image sequences, time series, and clinical notes.
PriorDiffusion: Leverage Language Prior in Diffusion Models for Monocular Depth Estimation
Authors: Ziyao Zeng, Jingcheng Ni, Daniel Wang, Patrick Rim, Younjoon Chung, Fengyu Yang, Byung-Woo Hong, Alex Wong
Date: 2024-11-24 00:00:00
Tasks: Denoising, Depth Estimation, Inductive Bias, Monocular Depth Estimation

Traditional monocular depth estimation suffers from inherent ambiguity and visual nuisance. We argue that language prior can enhance monocular depth estimation by leveraging the inductive bias learned during the text-to-image pre-training of diffusion models. The ability of these models to generate images that align with text indicates that they have learned the spatial relationships, size, and shape of specified objects, which can be applied to improve depth estimation. Thus, we propose PriorDiffusion, using a pre-trained text-to-image diffusion model that takes both images and corresponding text descriptions to infer affine-invariant depth through a denoising process. We also show that language prior enhances the model's perception of specific regions of images that users care about and describe. Simultaneously, language prior acts as a constraint to accelerate the convergence of both training and the inference diffusion trajectory. By training on HyperSim and Virtual KITTI, we achieve faster training convergence, fewer inference diffusion steps, and state-of-the-art zero-shot performance across NYUv2, KITTI, ETH3D, and ScanNet. Code will be released upon acceptance.
Federated Learning in Chemical Engineering: A Tutorial on a Framework for Privacy-Preserving Collaboration Across Distributed Data Sources
Authors: Siddhant Dutta, Iago Leal de Freitas, Pedro Maciel Xavier, Claudio Miceli de Farias, David Esteban Bernal Neira
Date: 2024-11-23 00:00:00
Tasks: Data Integration, Drug Discovery, Federated Learning, Privacy Preserving

Federated Learning (FL) is a decentralized machine learning approach that has gained attention for its potential to enable collaborative model training across clients while protecting data privacy, making it an attractive solution for the chemical industry. This work aims to provide the chemical engineering community with an accessible introduction to the discipline. Supported by a hands-on tutorial and a comprehensive collection of examples, it explores the application of FL in tasks such as manufacturing optimization, multimodal data integration, and drug discovery while addressing the unique challenges of protecting proprietary information and managing distributed datasets. The tutorial was built using key frameworks such as $\texttt{Flower}$ and $\texttt{TensorFlow Federated}$ and was designed to provide chemical engineers with the right tools to adopt FL in their specific needs. We compare the performance of FL against centralized learning across three different datasets relevant to chemical engineering applications, demonstrating that FL will often maintain or improve classification performance, particularly for complex and heterogeneous data. We conclude with an outlook on the open challenges in federated learning to be tackled and current approaches designed to remediate and improve this framework.
Adaptive Deployment of Untrusted LLMs Reduces Distributed Threats
Authors: Jiaxin Wen, Vivek Hebbar, Caleb Larson, Aryan Bhatt, Ansh Radhakrishnan, Mrinank Sharma, Henry Sleight, Shi Feng, He He, Ethan Perez, Buck Shlegeris, Akbir Khan
Date: 2024-11-26 00:00:00
Tasks: Code Generation

As large language models (LLMs) become increasingly capable, it is prudent to assess whether safety measures remain effective even if LLMs intentionally try to bypass them. Previous work introduced control evaluations, an adversarial framework for testing deployment strategies of untrusted models (i.e., models which might be trying to bypass safety measures). While prior work treats a single failure as unacceptable, we perform control evaluations in a "distributed threat setting" -- a setting where no single action is catastrophic and no single action provides overwhelming evidence of misalignment. We approach this problem with a two-level deployment framework that uses an adaptive macro-protocol to choose between micro-protocols. Micro-protocols operate on a single task, using a less capable, but extensively tested (trusted) model to harness and monitor the untrusted model. Meanwhile, the macro-protocol maintains an adaptive credence on the untrusted model's alignment based on its past actions, using it to pick between safer and riskier micro-protocols. We evaluate our method in a code generation testbed where a red team attempts to generate subtly backdoored code with an LLM whose deployment is safeguarded by a blue team. We plot Pareto frontiers of safety (# of non-backdoored solutions) and usefulness (# of correct solutions). At a given level of usefulness, our adaptive deployment strategy reduces the number of backdoors by 80% compared to non-adaptive baselines.
Enhancing Character-Level Understanding in LLMs through Token Internal Structure Learning
Authors: Zhu Xu, Zhiqiang Zhao, Zihan Zhang, Yuchi Liu, Quanwei Shen, Fei Liu, Yu Kuang, Jian He, Conglin Liu
Date: 2024-11-26 00:00:00
Tasks: Computational Efficiency, Position, Prediction, Spelling Correction

Tokenization methods like Byte-Pair Encoding (BPE) enhance computational efficiency in large language models (LLMs) but often obscure internal character structures within tokens. This limitation hinders LLMs' ability to predict precise character positions, which is crucial in tasks like Chinese Spelling Correction (CSC) where identifying the positions of misspelled characters accelerates correction processes. We propose Token Internal Position Awareness (TIPA), a method that significantly improves models' ability to capture character positions within tokens by training them on reverse character prediction tasks using the tokenizer's vocabulary. Experiments demonstrate that TIPA enhances position prediction accuracy in LLMs, enabling more precise identification of target characters in original text. Furthermore, when applied to downstream tasks that do not require exact position prediction, TIPA still boosts performance in tasks needing character-level information, validating its versatility and effectiveness.
Push the Limit of Multi-modal Emotion Recognition by Prompting LLMs with Receptive-Field-Aware Attention Weighting
Authors: Liyun Zhang, Dian Ding, Yu Lu, Yi-Chao Chen, Guangtao Xue
Date: 2024-11-26 00:00:00
Tasks: Emotion Recognition

Understanding the emotions in a dialogue usually requires external knowledge to accurately understand the contents. As the LLMs become more and more powerful, we do not want to settle on the limited ability of the pre-trained language model. However, the LLMs either can only process text modality or are too expensive to process the multimedia information. We aim to utilize both the power of LLMs and the supplementary features from the multimedia modalities. In this paper, we present a framework, Lantern, that can improve the performance of a certain vanilla model by prompting large language models with receptive-field-aware attention weighting. This framework trained a multi-task vanilla model to produce probabilities of emotion classes and dimension scores. These predictions are fed into the LLMs as references to adjust the predicted probabilities of each emotion class with its external knowledge and contextual understanding. We slice the dialogue into different receptive fields, and each sample is included in exactly t receptive fields. Finally, the predictions of LLMs are merged with a receptive-field-aware attention-driven weighting module. In the experiments, vanilla models CORECT and SDT are deployed in Lantern with GPT-4 or Llama-3.1-405B. The experiments in IEMOCAP with 4-way and 6-way settings demonstrated that the Lantern can significantly improve the performance of current vanilla models by up to 1.23% and 1.80%.
Linguistic Laws Meet Protein Sequences: A Comparative Analysis of Subword Tokenization Methods
Authors: Burak Suyunu, Enes Taylan, Arzucan Özgür
Date: 2024-11-26 00:00:00

Tokenization is a crucial step in processing protein sequences for machine learning models, as proteins are complex sequences of amino acids that require meaningful segmentation to capture their functional and structural properties. However, existing subword tokenization methods, developed primarily for human language, may be inadequate for protein sequences, which have unique patterns and constraints. This study evaluates three prominent tokenization approaches, Byte-Pair Encoding (BPE), WordPiece, and SentencePiece, across varying vocabulary sizes (400-6400), analyzing their effectiveness in protein sequence representation, domain boundary preservation, and adherence to established linguistic laws. Our comprehensive analysis reveals distinct behavioral patterns among these tokenizers, with vocabulary size significantly influencing their performance. BPE demonstrates better contextual specialization and marginally better domain boundary preservation at smaller vocabularies, while SentencePiece achieves better encoding efficiency, leading to lower fertility scores. WordPiece offers a balanced compromise between these characteristics. However, all tokenizers show limitations in maintaining protein domain integrity, particularly as vocabulary size increases. Analysis of linguistic law adherence shows partial compliance with Zipf's and Brevity laws but notable deviations from Menzerath's law, suggesting that protein sequences may follow distinct organizational principles from natural languages. These findings highlight the limitations of applying traditional NLP tokenization methods to protein sequences and emphasize the need for developing specialized tokenization strategies that better account for the unique characteristics of proteins.