pwc-archive/papers-with-abstracts huggingface dataset:
Beyond Reverse KL: Generalizing Direct Preference Optimization with Diverse Divergence Constraints
Authors: Chaoqi Wang, Yibo Jiang, Chenghao Yang, Han Liu, Yuxin Chen
Date: 2023-09-28 00:00:00

The increasing capabilities of large language models (LLMs) raise opportunities for artificial general intelligence but concurrently amplify safety concerns, such as potential misuse of AI systems, necessitating effective AI alignment. Reinforcement Learning from Human Feedback (RLHF) has emerged as a promising pathway towards AI alignment but brings forth challenges due to its complexity and dependence on a separate reward model. Direct Preference Optimization (DPO) has been proposed as an alternative, and it remains equivalent to RLHF under the reverse KL regularization constraint. This paper presents $f$-DPO, a generalized approach to DPO by incorporating diverse divergence constraints. We show that under certain $f$-divergences, including Jensen-Shannon divergence, forward KL divergences and $\alpha$-divergences, the complex relationship between the reward and optimal policy can also be simplified by addressing the Karush-Kuhn-Tucker conditions. This eliminates the need for estimating the normalizing constant in the Bradley-Terry model and enables a tractable mapping between the reward function and the optimal policy. Our approach optimizes LLMs to align with human preferences in a more efficient and supervised manner under a broad set of divergence constraints. Empirically, adopting these divergences ensures a balance between alignment performance and generation diversity. Importantly, $f$-DPO outperforms PPO-based methods in divergence efficiency, and divergence constraints directly influence expected calibration error (ECE).
Language models in molecular discovery
Authors: Nikita Janakarajan, Tim Erdmann, Sarath Swaminathan, Teodoro Laino, Jannis Born
Date: 2023-09-28 00:00:00
Tasks: Chatbot, Computational chemistry, Drug Design, Drug Discovery, Language Modeling, Language Modelling, Property Prediction

The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models contribute to accelerating the molecule discovery cycle as evidenced by promising recent findings in early-stage drug discovery. Here, we review the role of language models in molecular discovery, underlining their strength in de novo drug design, property prediction and reaction chemistry. We highlight valuable open-source software assets thus lowering the entry barrier to the field of scientific language modeling. Last, we sketch a vision for future molecular design that combines a chatbot interface with access to computational chemistry tools. Our contribution serves as a valuable resource for researchers, chemists, and AI enthusiasts interested in understanding how language models can and will be used to accelerate chemical discovery.
GInX-Eval: Towards In-Distribution Evaluation of Graph Neural Network Explanations
Authors: Kenza Amara, Mennatallah El-Assady, Rex Ying
Date: 2023-09-28 00:00:00
Tasks: Graph Neural Network

Diverse explainability methods of graph neural networks (GNN) have recently been developed to highlight the edges and nodes in the graph that contribute the most to the model predictions. However, it is not clear yet how to evaluate the correctness of those explanations, whether it is from a human or a model perspective. One unaddressed bottleneck in the current evaluation procedure is the problem of out-of-distribution explanations, whose distribution differs from those of the training data. This important issue affects existing evaluation metrics such as the popular faithfulness or fidelity score. In this paper, we show the limitations of faithfulness metrics. We propose GInX-Eval (Graph In-distribution eXplanation Evaluation), an evaluation procedure of graph explanations that overcomes the pitfalls of faithfulness and offers new insights on explainability methods. Using a fine-tuning strategy, the GInX score measures how informative removed edges are for the model and the EdgeRank score evaluates if explanatory edges are correctly ordered by their importance. GInX-Eval verifies if ground-truth explanations are instructive to the GNN model. In addition, it shows that many popular methods, including gradient-based methods, produce explanations that are not better than a random designation of edges as important subgraphs, challenging the findings of current works in the area. Results with GInX-Eval are consistent across multiple datasets and align with human evaluation.
Unmasking the Chameleons: A Benchmark for Out-of-Distribution Detection in Medical Tabular Data
Authors: Mohammad Azizmalayeri, Ameen Abu-Hanna, Giovanni Ciná
Date: 2023-09-28 00:00:00
Tasks: Out-of-Distribution Detection

Despite their success, Machine Learning (ML) models do not generalize effectively to data not originating from the training distribution. To reliably employ ML models in real-world healthcare systems and avoid inaccurate predictions on out-of-distribution (OOD) data, it is crucial to detect OOD samples. Numerous OOD detection approaches have been suggested in other fields - especially in computer vision - but it remains unclear whether the challenge is resolved when dealing with medical tabular data. To answer this pressing need, we propose an extensive reproducible benchmark to compare different methods across a suite of tests including both near and far OODs. Our benchmark leverages the latest versions of eICU and MIMIC-IV, two public datasets encompassing tens of thousands of ICU patients in several hospitals. We consider a wide array of density-based methods and SOTA post-hoc detectors across diverse predictive architectures, including MLP, ResNet, and Transformer. Our findings show that i) the problem appears to be solved for far-OODs, but remains open for near-OODs; ii) post-hoc methods alone perform poorly, but improve substantially when coupled with distance-based mechanisms; iii) the transformer architecture is far less overconfident compared to MLP and ResNet.
VDC: Versatile Data Cleanser based on Visual-Linguistic Inconsistency by Multimodal Large Language Models
Authors: Zihao Zhu, Mingda Zhang, Shaokui Wei, Bingzhe Wu, Baoyuan Wu
Date: 2023-09-28 00:00:00
Tasks: Backdoor Attack, cross-modal alignment, Question Answering, Question Generation, Question-Generation, Visual Question Answering

The role of data in building AI systems has recently been emphasized by the emerging concept of data-centric AI. Unfortunately, in the real-world, datasets may contain dirty samples, such as poisoned samples from backdoor attack, noisy labels in crowdsourcing, and even hybrids of them. The presence of such dirty samples makes the DNNs vunerable and unreliable.Hence, it is critical to detect dirty samples to improve the quality and realiability of dataset. Existing detectors only focus on detecting poisoned samples or noisy labels, that are often prone to weak generalization when dealing with dirty samples from other domains.In this paper, we find a commonality of various dirty samples is visual-linguistic inconsistency between images and associated labels. To capture the semantic inconsistency between modalities, we propose versatile data cleanser (VDC) leveraging the surpassing capabilities of multimodal large language models (MLLM) in cross-modal alignment and reasoning.It consists of three consecutive modules: the visual question generation module to generate insightful questions about the image; the visual question answering module to acquire the semantics of the visual content by answering the questions with MLLM; followed by the visual answer evaluation module to evaluate the inconsistency.Extensive experiments demonstrate its superior performance and generalization to various categories and types of dirty samples. The code is available at \url{https://github.com/zihao-ai/vdc}.
A More General Theory of Diagnosis from First Principles
Authors: Alban Grastien, Patrik Haslum, Sylvie Thiébaux
Date: 2023-09-28 00:00:00
Tasks: Heuristic Search

Model-based diagnosis has been an active research topic in different communities including artificial intelligence, formal methods, and control. This has led to a set of disparate approaches addressing different classes of systems and seeking different forms of diagnoses. In this paper, we resolve such disparities by generalising Reiter's theory to be agnostic to the types of systems and diagnoses considered. This more general theory of diagnosis from first principles defines the minimal diagnosis as the set of preferred diagnosis candidates in a search space of hypotheses. Computing the minimal diagnosis is achieved by exploring the space of diagnosis hypotheses, testing sets of hypotheses for consistency with the system's model and the observation, and generating conflicts that rule out successors and other portions of the search space. Under relatively mild assumptions, our algorithms correctly compute the set of preferred diagnosis candidates. The main difficulty here is that the search space is no longer a powerset as in Reiter's theory, and that, as consequence, many of the implicit properties (such as finiteness of the search space) no longer hold. The notion of conflict also needs to be generalised and we present such a more general notion. We present two implementations of these algorithms, using test solvers based on satisfiability and heuristic search, respectively, which we evaluate on instances from two real world discrete event problems. Despite the greater generality of our theory, these implementations surpass the special purpose algorithms designed for discrete event systems, and enable solving instances that were out of reach of existing diagnosis approaches.
CoinRun: Solving Goal Misgeneralisation
Authors: Stuart Armstrong, Alexandre Maranhão, Oliver Daniels-Koch, Patrick Leask, Rebecca Gorman
Date: 2023-09-28 00:00:00

Goal misgeneralisation is a key challenge in AI alignment -- the task of getting powerful Artificial Intelligences to align their goals with human intentions and human morality. In this paper, we show how the ACE (Algorithm for Concept Extrapolation) agent can solve one of the key standard challenges in goal misgeneralisation: the CoinRun challenge. It uses no new reward information in the new environment. This points to how autonomous agents could be trusted to act in human interests, even in novel and critical situations.
Leveraging Untrustworthy Commands for Multi-Robot Coordination in Unpredictable Environments: A Bandit Submodular Maximization Approach
Authors: Zirui Xu, Xiaofeng Lin, Vasileios Tzoumas
Date: 2023-09-28 00:00:00

We study the problem of multi-agent coordination in unpredictable and partially-observable environments with untrustworthy external commands. The commands are actions suggested to the robots, and are untrustworthy in that their performance guarantees, if any, are unknown. Such commands may be generated by human operators or machine learning algorithms and, although untrustworthy, can often increase the robots' performance in complex multi-robot tasks. We are motivated by complex multi-robot tasks such as target tracking, environmental mapping, and area monitoring. Such tasks are often modeled as submodular maximization problems due to the information overlap among the robots. We provide an algorithm, Meta Bandit Sequential Greedy (MetaBSG), which enjoys performance guarantees even when the external commands are arbitrarily bad. MetaBSG leverages a meta-algorithm to learn whether the robots should follow the commands or a recently developed submodular coordination algorithm, Bandit Sequential Greedy (BSG) [1], which has performance guarantees even in unpredictable and partially-observable environments. Particularly, MetaBSG asymptotically can achieve the better performance out of the commands and the BSG algorithm, quantifying its suboptimality against the optimal time-varying multi-robot actions in hindsight. Thus, MetaBSG can be interpreted as robustifying the untrustworthy commands. We validate our algorithm in simulated scenarios of multi-target tracking.
AE-GPT: Using Large Language Models to Extract Adverse Events from Surveillance Reports-A Use Case with Influenza Vaccine Adverse Events
Authors: Yiming Li, Jianfu Li, Jianping He, Cui Tao
Date: 2023-09-28 00:00:00

Though Vaccines are instrumental in global health, mitigating infectious diseases and pandemic outbreaks, they can occasionally lead to adverse events (AEs). Recently, Large Language Models (LLMs) have shown promise in effectively identifying and cataloging AEs within clinical reports. Utilizing data from the Vaccine Adverse Event Reporting System (VAERS) from 1990 to 2016, this study particularly focuses on AEs to evaluate LLMs' capability for AE extraction. A variety of prevalent LLMs, including GPT-2, GPT-3 variants, GPT-4, and Llama 2, were evaluated using Influenza vaccine as a use case. The fine-tuned GPT 3.5 model (AE-GPT) stood out with a 0.704 averaged micro F1 score for strict match and 0.816 for relaxed match. The encouraging performance of the AE-GPT underscores LLMs' potential in processing medical data, indicating a significant stride towards advanced AE detection, thus presumably generalizable to other AE extraction tasks.
T-COL: Generating Counterfactual Explanations for General User Preferences on Variable Machine Learning Systems
Authors: Ming Wang, Daling Wang, Wenfang Wu, Shi Feng, Yifei Zhang
Date: 2023-09-28 00:00:00
Tasks: counterfactual, valid

To address the interpretability challenge in machine learning (ML) systems, counterfactual explanations (CEs) have emerged as a promising solution. CEs are unique as they provide workable suggestions to users, in addition to explaining why a certain outcome was predicted. The application of CEs encounters two main challenges: general user preferences and variable ML systems. User preferences tend to be general rather than specific, and CEs need to be adaptable to variable ML models while maintaining robustness even as these models change. Facing these challenges, we present a solution rooted in validated general user preferences, which are derived from thorough user research. We map these preferences to the properties of CEs. Additionally, we introduce a novel method, \uline{T}ree-based \uline{C}onditions \uline{O}ptional \uline{L}inks (T-COL), which incorporates two optional structures and multiple condition groups for generating CEs adaptable to general user preferences. Meanwhile, we employ T-COL to enhance the robustness of CEs with specific conditions, making them more valid even when the ML model is replaced. Our experimental comparisons under different user preferences show that T-COL outperforms all baselines, including Large Language Models which are shown to be able to generate counterfactuals.
Generative Semi-supervised Learning with Meta-Optimized Synthetic Samples
Authors: Shin'ya Yamaguchi
Date: 2023-09-28 00:00:00
Tasks: Meta-Learning

Semi-supervised learning (SSL) is a promising approach for training deep classification models using labeled and unlabeled datasets. However, existing SSL methods rely on a large unlabeled dataset, which may not always be available in many real-world applications due to legal constraints (e.g., GDPR). In this paper, we investigate the research question: Can we train SSL models without real unlabeled datasets? Instead of using real unlabeled datasets, we propose an SSL method using synthetic datasets generated from generative foundation models trained on datasets containing millions of samples in diverse domains (e.g., ImageNet). Our main concepts are identifying synthetic samples that emulate unlabeled samples from generative foundation models and training classifiers using these synthetic samples. To achieve this, our method is formulated as an alternating optimization problem: (i) meta-learning of generative foundation models and (ii) SSL of classifiers using real labeled and synthetic unlabeled samples. For (i), we propose a meta-learning objective that optimizes latent variables to generate samples that resemble real labeled samples and minimize the validation loss. For (ii), we propose a simple unsupervised loss function that regularizes the feature extractors of classifiers to maximize the performance improvement obtained from synthetic samples. We confirm that our method outperforms baselines using generative foundation models on SSL. We also demonstrate that our methods outperform SSL using real unlabeled datasets in scenarios with extremely small amounts of labeled datasets. This suggests that synthetic samples have the potential to provide improvement gains more efficiently than real unlabeled data.
ModuLoRA: Finetuning 2-Bit LLMs on Consumer GPUs by Integrating with Modular Quantizers
Authors: Junjie Yin, Jiahao Dong, Yingheng Wang, Christopher De Sa, Volodymyr Kuleshov
Date: 2023-09-28 00:00:00
Tasks: GPU, Instruction Following, Natural Language Inference, Quantization, text-classification, Text Classification

We propose a memory-efficient finetuning algorithm for large language models (LLMs) that supports finetuning LLMs with 65B parameters in 2/3/4-bit precision on as little as one 24GB GPU. Our method, modular low-rank adaptation (ModuLoRA), integrates any user-specified weight quantizer with finetuning via low-rank adapters (LoRAs). Our approach relies on a simple quantization-agnostic backward pass that adaptively materializes low-precision LLM weights from a custom black-box quantization module. This approach enables finetuning 2-bit and 3-bit LLMs for the first time -- leveraging state-of-the-art 2-bit QuIP\# quantization and 3-bit OPTQ quantization -- outperforming finetuning that relies on less sophisticated 4-bit and 8-bit methods. In our experiments, \lplora~attains competitive performance on text classification, natural language inference, and instruction following tasks using significantly less memory than existing approaches, and we also surpass the state-of-the-art ROUGE score on a popular summarization task. We release \lplora~together with a series of low-precision models as part of \llmtune, a user-friendly library for quantizing, running, and finetuning LLMs on consumer GPUs.
E2Net: Resource-Efficient Continual Learning with Elastic Expansion Network
Authors: Ruiqi Liu, Boyu Diao, Libo Huang, Zhulin An, Yongjun Xu
Date: 2023-09-28 00:00:00
Tasks: Continual Learning, Transfer Learning

Continual Learning methods are designed to learn new tasks without erasing previous knowledge. However, Continual Learning often requires massive computational power and storage capacity for satisfactory performance. In this paper, we propose a resource-efficient continual learning method called the Elastic Expansion Network (E2Net). Leveraging core subnet distillation and precise replay sample selection, E2Net achieves superior average accuracy and diminished forgetting within the same computational and storage constraints, all while minimizing processing time. In E2Net, we propose Representative Network Distillation to identify the representative core subnet by assessing parameter quantity and output similarity with the working network, distilling analogous subnets within the working network to mitigate reliance on rehearsal buffers and facilitating knowledge transfer across previous tasks. To enhance storage resource utilization, we then propose Subnet Constraint Experience Replay to optimize rehearsal efficiency through a sample storage strategy based on the structures of representative networks. Extensive experiments conducted predominantly on cloud environments with diverse datasets and also spanning the edge environment demonstrate that E2Net consistently outperforms state-of-the-art methods. In addition, our method outperforms competitors in terms of both storage and computational requirements.
Channel Vision Transformers: An Image Is Worth 1 x 16 x 16 Words
Authors: Yujia Bao, Srinivasan Sivanandan, Theofanis Karaletsos
Date: 2023-09-28 00:00:00

Vision Transformer (ViT) has emerged as a powerful architecture in the realm of modern computer vision. However, its application in certain imaging fields, such as microscopy and satellite imaging, presents unique challenges. In these domains, images often contain multiple channels, each carrying semantically distinct and independent information. Furthermore, the model must demonstrate robustness to sparsity in input channels, as they may not be densely available during training or testing. In this paper, we propose a modification to the ViT architecture that enhances reasoning across the input channels and introduce Hierarchical Channel Sampling (HCS) as an additional regularization technique to ensure robustness when only partial channels are presented during test time. Our proposed model, ChannelViT, constructs patch tokens independently from each input channel and utilizes a learnable channel embedding that is added to the patch tokens, similar to positional embeddings. We evaluate the performance of ChannelViT on ImageNet, JUMP-CP (microscopy cell imaging), and So2Sat (satellite imaging). Our results show that ChannelViT outperforms ViT on classification tasks and generalizes well, even when a subset of input channels is used during testing. Across our experiments, HCS proves to be a powerful regularizer, independent of the architecture employed, suggesting itself as a straightforward technique for robust ViT training. Lastly, we find that ChannelViT generalizes effectively even when there is limited access to all channels during training, highlighting its potential for multi-channel imaging under real-world conditions with sparse sensors. Our code is available at https://github.com/insitro/ChannelViT.
Discovering Utility-driven Interval Rules
Authors: Chunkai Zhang, Maohua Lyu, Huaijin Hao, Wensheng Gan, Philip S. Yu
Date: 2023-09-28 00:00:00
Tasks: Relation

For artificial intelligence, high-utility sequential rule mining (HUSRM) is a knowledge discovery method that can reveal the associations between events in the sequences. Recently, abundant methods have been proposed to discover high-utility sequence rules. However, the existing methods are all related to point-based sequences. Interval events that persist for some time are common. Traditional interval-event sequence knowledge discovery tasks mainly focus on pattern discovery, but patterns cannot reveal the correlation between interval events well. Moreover, the existing HUSRM algorithms cannot be directly applied to interval-event sequences since the relation in interval-event sequences is much more intricate than those in point-based sequences. In this work, we propose a utility-driven interval rule mining (UIRMiner) algorithm that can extract all utility-driven interval rules (UIRs) from the interval-event sequence database to solve the problem. In UIRMiner, we first introduce a numeric encoding relation representation, which can save much time on relation computation and storage on relation representation. Furthermore, to shrink the search space, we also propose a complement pruning strategy, which incorporates the utility upper bound with the relation. Finally, plentiful experiments implemented on both real-world and synthetic datasets verify that UIRMiner is an effective and efficient algorithm.