pwc-archive/papers-with-abstracts huggingface dataset:
Developing and Evaluating a Design Method for Positive Artificial Intelligence
Authors: Willem van der Maden, Derek Lomas, Paul Hekkert
Date: 2024-02-02 00:00:00

As artificial intelligence (AI) continues advancing, ensuring positive societal impacts becomes critical, especially as AI systems become increasingly ubiquitous in various aspects of life. However, developing "AI for good" poses substantial challenges around aligning systems with complex human values. Presently, we lack mature methods for addressing these challenges. This article presents and evaluates the Positive AI design method aimed at addressing this gap. The method provides a human-centered process to translate wellbeing aspirations into concrete practices. First, we explain the method's four key steps: contextualizing, operationalizing, optimizing, and implementing wellbeing supported by continuous measurement for feedback cycles. We then present a multiple case study where novice designers applied the method, revealing strengths and weaknesses related to efficacy and usability. Next, an expert evaluation study assessed the quality of the resulting concepts, rating them moderately high for feasibility, desirability, and plausibility of achieving intended wellbeing benefits. Together, these studies provide preliminary validation of the method's ability to improve AI design, while surfacing areas needing refinement like developing support for complex steps. Proposed adaptations such as examples and evaluation heuristics could address weaknesses. Further research should examine sustained application over multiple projects. This human-centered approach shows promise for realizing the vision of 'AI for Wellbeing' that does not just avoid harm, but actively benefits humanity.
Pre-Training Protein Bi-level Representation Through Span Mask Strategy On 3D Protein Chains
Authors: Jiale Zhao, Wanru Zhuang, Jia Song, Yaqi Li, Shuqi Lu
Date: 2024-02-02 00:00:00
Tasks: Molecular Docking

In recent years, there has been a surge in the development of 3D structure-based pre-trained protein models, representing a significant advancement over pre-trained protein language models in various downstream tasks. However, most existing structure-based pre-trained models primarily focus on the residue level, i.e., alpha carbon atoms, while ignoring other atoms like side chain atoms. We argue that modeling proteins at both residue and atom levels is important since the side chain atoms can also be crucial for numerous downstream tasks, for example, molecular docking. Nevertheless, we find that naively combining residue and atom information during pre-training typically fails. We identify a key reason is the information leakage caused by the inclusion of atom structure in the input, which renders residue-level pre-training tasks trivial and results in insufficiently expressive residue representations. To address this issue, we introduce a span mask pre-training strategy on 3D protein chains to learn meaningful representations of both residues and atoms. This leads to a simple yet effective approach to learning protein representation suitable for diverse downstream tasks. Extensive experimental results on binding site prediction and function prediction tasks demonstrate our proposed pre-training approach significantly outperforms other methods. Our code will be made public.
Self-Attention through Kernel-Eigen Pair Sparse Variational Gaussian Processes
Authors: Yingyi Chen, Qinghua Tao, Francesco Tonin, Johan A. K. Suykens
Date: 2024-02-02 00:00:00
Tasks: Gaussian Processes, Variational Inference

While the great capability of Transformers significantly boosts prediction accuracy, it could also yield overconfident predictions and require calibrated uncertainty estimation, which can be commonly tackled by Gaussian processes (GPs). Existing works apply GPs with symmetric kernels under variational inference to the attention kernel; however, omitting the fact that attention kernels are in essence asymmetric. Moreover, the complexity of deriving the GP posteriors remains high for large-scale data. In this work, we propose Kernel-Eigen Pair Sparse Variational Gaussian Processes (KEP-SVGP) for building uncertainty-aware self-attention where the asymmetry of attention kernels is tackled by Kernel SVD (KSVD) and a reduced complexity is acquired. Through KEP-SVGP, i) the SVGP pair induced by the two sets of singular vectors from KSVD w.r.t. the attention kernel fully characterizes the asymmetry; ii) using only a small set of adjoint eigenfunctions from KSVD, the derivation of SVGP posteriors can be based on the inversion of a diagonal matrix containing singular values, contributing to a reduction in time complexity; iii) an evidence lower bound is derived so that variational parameters and network weights can be optimized with it. Experiments verify our excellent performances and efficiency on in-distribution, distribution-shift and out-of-distribution benchmarks.
Brain-Like Replay Naturally Emerges in Reinforcement Learning Agents
Authors: Jiyi Wang, Likai Tang, Huimiao Chen, Marcelo G Mattar, Sen Song
Date: 2024-02-02 00:00:00
Tasks: Hippocampus, reinforcement-learning, Reinforcement Learning

Replay is a powerful strategy to promote learning in artificial intelligence and the brain. However, the conditions to generate it and its functional advantages have not been fully recognized. In this study, we develop a modular reinforcement learning model that could generate replay. We prove that replay generated in this way helps complete the task. We also analyze the information contained in the representation and provide a mechanism for how replay makes a difference. Our design avoids complex assumptions and enables replay to emerge naturally within a task-optimized paradigm. Our model also reproduces key phenomena observed in biological agents. This research explores the structural biases in modular ANN to generate replay and its potential utility in developing efficient RL.
Integrating Large Language Models in Causal Discovery: A Statistical Causal Approach
Authors: Masayuki Takayama, Tadahisa Okuda, Thong Pham, Tatsuyoshi Ikenoue, Shingo Fukuma, Shohei Shimizu, Akiyoshi Sannai
Date: 2024-02-02 00:00:00
Tasks: Causal Discovery, Causal Inference, Language Modeling, Language Modelling, Large Language Model

In practical statistical causal discovery (SCD), embedding domain expert knowledge as constraints into the algorithm is important for reasonable causal models reflecting the broad knowledge of domain experts, despite the challenges in the systematic acquisition of background knowledge. To overcome these challenges, this paper proposes a novel method for causal inference, in which SCD and knowledge-based causal inference (KBCI) with a large language model (LLM) are synthesized through ``statistical causal prompting (SCP)'' for LLMs and prior knowledge augmentation for SCD. The experiments in this work have revealed that the results of LLM-KBCI and SCD augmented with LLM-KBCI approach the ground truths, more than the SCD result without prior knowledge. These experiments have also revealed that the SCD result can be further improved if the LLM undergoes SCP. Furthermore, with an unpublished real-world dataset, we have demonstrated that the background knowledge provided by the LLM can improve the SCD on this dataset, even if this dataset has never been included in the training data of the LLM. For future practical application of this proposed method across important domains such as healthcare, we also thoroughly discuss the limitations, risks of critical errors, expected improvement of techniques around LLMs, and realistic integration of expert checks of the results into this automatic process, with SCP simulations under various conditions both in successful and failure scenarios. The careful and appropriate application of the proposed approach in this work, with improvement and customization for each domain, can thus address challenges such as dataset biases and limitations, illustrating the potential of LLMs to improve data-driven causal inference across diverse scientific domains. The code used in this work is publicly available at: www.github.com/mas-takayama/LLM-and-SCD
Guidance Graph Optimization for Lifelong Multi-Agent Path Finding
Authors: Yulun Zhang, He Jiang, Varun Bhatt, Stefanos Nikolaidis, Jiaoyang Li
Date: 2024-02-02 00:00:00
Tasks: Multi-Agent Path Finding

We study how to use guidance to improve the throughput of lifelong Multi-Agent Path Finding (MAPF). Previous studies have demonstrated that, while incorporating guidance, such as highways, can accelerate MAPF algorithms, this often results in a trade-off with solution quality. In addition, how to generate good guidance automatically remains largely unexplored, with current methods falling short of surpassing manually designed ones. In this work, we introduce the guidance graph as a versatile representation of guidance for lifelong MAPF, framing Guidance Graph Optimization as the task of optimizing its edge weights. We present two GGO algorithms to automatically generate guidance for arbitrary lifelong MAPF algorithms and maps. The first method directly optimizes edge weights, while the second method optimizes an update model capable of generating edge weights. Empirically, we show that (1) our guidance graphs improve the throughput of three representative lifelong MAPF algorithms in eight benchmark maps, and (2) our update model can generate guidance graphs for as large as $93 \times 91$ maps and as many as 3,000 agents. We include the source code at: \url{https://github.com/lunjohnzhang/ggo_public}. All optimized guidance graphs are available online at: \url{https://yulunzhang.net/publication/zhang2024ggo}.
Mission Critical -- Satellite Data is a Distinct Modality in Machine Learning
Authors: Esther Rolf, Konstantin Klemmer, Caleb Robinson, Hannah Kerner
Date: 2024-02-02 00:00:00

Satellite data has the potential to inspire a seismic shift for machine learning -- one in which we rethink existing practices designed for traditional data modalities. As machine learning for satellite data (SatML) gains traction for its real-world impact, our field is at a crossroads. We can either continue applying ill-suited approaches, or we can initiate a new research agenda that centers around the unique characteristics and challenges of satellite data. This position paper argues that satellite data constitutes a distinct modality for machine learning research and that we must recognize it as such to advance the quality and impact of SatML research across theory, methods, and deployment. We outline critical discussion questions and actionable suggestions to transform SatML from merely an intriguing application area to a dedicated research discipline that helps move the needle on big challenges for machine learning and society.
A Survey of Few-Shot Learning on Graphs: from Meta-Learning to Pre-Training and Prompt Learning
Authors: Xingtong Yu, Yuan Fang, Zemin Liu, Yuxia Wu, Zhihao Wen, Jianyuan Bo, Xinming Zhang, Steven C. H. Hoi
Date: 2024-02-02 00:00:00
Tasks: Few-Shot Learning, Graph Representation Learning, Meta-Learning, Prompt Learning, Representation Learning, Survey

Graph representation learning, a critical step in graph-centric tasks, has seen significant advancements. Earlier techniques often operate in an end-to-end setting, which heavily rely on the availability of ample labeled data. This constraint has spurred the emergence of few-shot learning on graphs, where only a few labels are available for each task. Given the extensive literature in this field, this survey endeavors to synthesize recent developments, provide comparative insights, and identify future directions. We systematically categorize existing studies based on two major taxonomies: (1) Problem taxonomy, which explores different types of data scarcity problems and their applications, and (2) Technique taxonomy, which details key strategies for addressing these data-scarce few-shot problems. The techniques can be broadly categorized into meta-learning, pre-training, and hybrid approaches, with a finer-grained classification in each category to aid readers in their method selection process. Within each category, we analyze the relationships among these methods and compare their strengths and limitations. Finally, we outline prospective directions for few-shot learning on graphs to catalyze continued innovation in this field. The website for this survey can be accessed by \url{https://github.com/smufang/fewshotgraph}.
From Words to Molecules: A Survey of Large Language Models in Chemistry
Authors: Chang Liao, Yemin Yu, Yu Mei, Ying WEI
Date: 2024-02-02 00:00:00
Tasks: Continual Learning

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.
Sequence Shortening for Context-Aware Machine Translation
Authors: Paweł Mąka, Yusuf Can Semerci, Jan Scholtes, Gerasimos Spanakis
Date: 2024-02-02 00:00:00
Tasks: Machine Translation, Sentence, Translation

Context-aware Machine Translation aims to improve translations of sentences by incorporating surrounding sentences as context. Towards this task, two main architectures have been applied, namely single-encoder (based on concatenation) and multi-encoder models. In this study, we show that a special case of multi-encoder architecture, where the latent representation of the source sentence is cached and reused as the context in the next step, achieves higher accuracy on the contrastive datasets (where the models have to rank the correct translation among the provided sentences) and comparable BLEU and COMET scores as the single- and multi-encoder approaches. Furthermore, we investigate the application of Sequence Shortening to the cached representations. We test three pooling-based shortening techniques and introduce two novel methods - Latent Grouping and Latent Selecting, where the network learns to group tokens or selects the tokens to be cached as context. Our experiments show that the two methods achieve competitive BLEU and COMET scores and accuracies on the contrastive datasets to the other tested methods while potentially allowing for higher interpretability and reducing the growth of memory requirements with increased context size.
SMLP: Symbolic Machine Learning Prover
Authors: Franz Brauße, Zurab Khasidashvili, Konstantin Korovin
Date: 2024-02-02 00:00:00

Symbolic Machine Learning Prover (SMLP) is a tool and a library for system exploration based on data samples obtained by simulating or executing the system on a number of input vectors. SMLP aims at exploring the system based on this data by taking a grey-box approach: SMLP combines statistical methods of data exploration with building and exploring machine learning models in close feedback loop with the system's response, and exploring these models by combining probabilistic and formal methods. SMLP has been applied in industrial setting at Intel for analyzing and optimizing hardware designs at the analog level. SMLP is a general purpose tool and can be applied to systems that can be sampled and modeled by machine learning models.
XAI for Skin Cancer Detection with Prototypes and Non-Expert Supervision
Authors: Miguel Correia, Alceu Bissoto, Carlos Santiago, Catarina Barata
Date: 2024-02-02 00:00:00

Skin cancer detection through dermoscopy image analysis is a critical task. However, existing models used for this purpose often lack interpretability and reliability, raising the concern of physicians due to their black-box nature. In this paper, we propose a novel approach for the diagnosis of melanoma using an interpretable prototypical-part model. We introduce a guided supervision based on non-expert feedback through the incorporation of: 1) binary masks, obtained automatically using a segmentation network; and 2) user-refined prototypes. These two distinct information pathways aim to ensure that the learned prototypes correspond to relevant areas within the skin lesion, excluding confounding factors beyond its boundaries. Experimental results demonstrate that, even without expert supervision, our approach achieves superior performance and generalization compared to non-interpretable models.
Counterfactual Concept Bottleneck Models
Authors: Gabriele Dominici, Pietro Barbiero, Francesco Giannini, Martin Gjoreski, Giuseppe Marra, Marc Langheinrich
Date: 2024-02-02 00:00:00
Tasks: counterfactual, Decision Making

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?"). The inability to answer these questions represents a crucial gap in deploying reliable AI agents, calibrating human trust, and improving human-machine interaction. 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.
An Information Theoretic Approach to Machine Unlearning
Authors: Jack Foster, Kyle Fogarty, Stefan Schoepf, Zack Dugue, Cengiz Öztireli, Alexandra Brintrup
Date: 2024-02-02 00:00:00
Tasks: Machine Unlearning

To comply with AI and data regulations, the need to forget private or copyrighted information from trained machine learning models is increasingly important. The key challenge in unlearning is forgetting the necessary data in a timely manner, while preserving model performance. In this work, we address the zero-shot unlearning scenario, whereby an unlearning algorithm must be able to remove data given only a trained model and the data to be forgotten. We explore unlearning from an information theoretic perspective, connecting the influence of a sample to the information gain a model receives by observing it. From this, we derive a simple but principled zero-shot unlearning method based on the geometry of the model. Our approach takes the form of minimising the gradient of a learned function with respect to a small neighbourhood around a target forget point. This induces a smoothing effect, causing forgetting by moving the boundary of the classifier. We explore the intuition behind why this approach can jointly unlearn forget samples while preserving general model performance through a series of low-dimensional experiments. We perform extensive empirical evaluation of our method over a range of contemporary benchmarks, verifying that our method is competitive with state-of-the-art performance under the strict constraints of zero-shot unlearning. Code for the project can be found at https://github.com/jwf40/Information-Theoretic-Unlearning
A Probabilistic Model Behind Self-Supervised Learning
Authors: Alice Bizeul, Bernhard Schölkopf, Carl Allen
Date: 2024-02-02 00:00:00
Tasks: model, Representation Learning, Self-Supervised Learning

In self-supervised learning (SSL), representations are learned via an auxiliary task without annotated labels. A common task is to classify augmentations or different modalities of the data, which share semantic content (e.g. an object in an image) but differ in style (e.g. the object's location). Many approaches to self-supervised learning have been proposed, e.g. SimCLR, CLIP, and DINO, which have recently gained much attention for their representations achieving downstream performance comparable to supervised learning. However, a theoretical understanding of self-supervised methods eludes. Addressing this, we present a generative latent variable model for self-supervised learning and show that several families of discriminative SSL, including contrastive methods, induce a comparable distribution over representations, providing a unifying theoretical framework for these methods. The proposed model also justifies connections drawn to mutual information and the use of a ''projection head''. Learning representations by fitting the model generatively (termed SimVAE) improves performance over discriminative and other VAE-based methods on simple image benchmarks and significantly narrows the gap between generative and discriminative representation learning in more complex settings. Importantly, as our analysis predicts, SimVAE outperforms self-supervised learning where style information is required, taking an important step toward understanding self-supervised methods and achieving task-agnostic representations.
LoTR: Low Tensor Rank Weight Adaptation
Authors: Daniel Bershatsky, Daria Cherniuk, Talgat Daulbaev, Aleksandr Mikhalev, Ivan Oseledets
Date: 2024-02-02 00:00:00
Tasks: parameter-efficient fine-tuning, Tensor Decomposition

In this paper we generalize and extend an idea of low-rank adaptation (LoRA) of large language models (LLMs) based on Transformer architecture. Widely used LoRA-like methods of fine-tuning LLMs are based on matrix factorization of gradient update. We introduce LoTR, a novel approach for parameter-efficient fine-tuning of LLMs which represents a gradient update to parameters in a form of tensor decomposition. Low-rank adapter for each layer is constructed as a product of three matrices, and tensor structure arises from sharing left and right multipliers of this product among layers. Simultaneous compression of a sequence of layers with low-rank tensor representation allows LoTR to archive even better parameter efficiency then LoRA especially for deep models. Moreover, the core tensor does not depend on original weight dimension and can be made arbitrary small, which allows for extremely cheap and fast downstream fine-tuning.