pwc-archive/papers-with-abstracts huggingface dataset:
Private Language Models via Truncated Laplacian Mechanism
Authors: Tianhao Huang, Tao Yang, Ivan Habernal, Lijie Hu, Di Wang
Date: 2024-10-10 00:00:00

Deep learning models for NLP tasks are prone to variants of privacy attacks. To prevent privacy leakage, researchers have investigated word-level perturbations, relying on the formal guarantees of differential privacy (DP) in the embedding space. However, many existing approaches either achieve unsatisfactory performance in the high privacy regime when using the Laplacian or Gaussian mechanism, or resort to weaker relaxations of DP that are inferior to the canonical DP in terms of privacy strength. This raises the question of whether a new method for private word embedding can be designed to overcome these limitations. In this paper, we propose a novel private embedding method called the high dimensional truncated Laplacian mechanism. Specifically, we introduce a non-trivial extension of the truncated Laplacian mechanism, which was previously only investigated in one-dimensional space cases. Theoretically, we show that our method has a lower variance compared to the previous private word embedding methods. To further validate its effectiveness, we conduct comprehensive experiments on private embedding and downstream tasks using three datasets. Remarkably, even in the high privacy regime, our approach only incurs a slight decrease in utility compared to the non-private scenario.
The Computational Complexity of Circuit Discovery for Inner Interpretability
Authors: Federico Adolfi, Martina G. Vilas, Todd Wareham
Date: 2024-10-10 00:00:00
Tasks: Navigate

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.
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
Authors: Alessio Fallani, Ramil Nugmanov, Jose Arjona-Medina, Jörg Kurt Wegner, Alexandre Tkatchenko, Kostiantyn Chernichenko
Date: 2024-10-10 00:00:00

We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drug-like compounds. We compare this pretraining strategy with two others: one based on molecular quantum properties (specifically the HOMO-LUMO gap) and one using a self-supervised atom masking technique. After fine-tuning on Therapeutic Data Commons ADMET datasets, we evaluate the performance improvement in the different models observing that models pretrained with atomic quantum mechanical properties produce in general better results. We then analyse the latent representations and observe that the supervised strategies preserve the pretraining information after finetuning and that different pretrainings produce different trends in latent expressivity across layers. Furthermore, we find that models pretrained on atomic quantum mechanical properties capture more low-frequency laplacian eigenmodes of the input graph via the attention weights and produce better representations of atomic environments within the molecule. Application of the analysis to a much larger non-public dataset for microsomal clearance illustrates generalizability of the studied indicators. In this case the performances of the models are in accordance with the representation analysis and highlight, especially for the case of masking pretraining and atom-level quantum property pretraining, how model types with similar performance on public benchmarks can have different performances on large scale pharmaceutical data.
GrabDAE: An Innovative Framework for Unsupervised Domain Adaptation Utilizing Grab-Mask and Denoise Auto-Encoder
Authors: Junzhou Chen, Xuan Wen, Ronghui Zhang, Bingtao Ren, Di wu, Zhigang Xu, Danwei Wang
Date: 2024-10-10 00:00:00
Tasks: Contrastive Learning, Denoising, Domain Adaptation, Unsupervised Domain Adaptation

Unsupervised Domain Adaptation (UDA) aims to adapt a model trained on a labeled source domain to an unlabeled target domain by addressing the domain shift. Existing Unsupervised Domain Adaptation (UDA) methods often fall short in fully leveraging contextual information from the target domain, leading to suboptimal decision boundary separation during source and target domain alignment. To address this, we introduce GrabDAE, an innovative UDA framework designed to tackle domain shift in visual classification tasks. GrabDAE incorporates two key innovations: the Grab-Mask module, which blurs background information in target domain images, enabling the model to focus on essential, domain-relevant features through contrastive learning; and the Denoising Auto-Encoder (DAE), which enhances feature alignment by reconstructing features and filtering noise, ensuring a more robust adaptation to the target domain. These components empower GrabDAE to effectively handle unlabeled target domain data, significantly improving both classification accuracy and robustness. Extensive experiments on benchmark datasets, including VisDA-2017, Office-Home, and Office31, demonstrate that GrabDAE consistently surpasses state-of-the-art UDA methods, setting new performance benchmarks. By tackling UDA's critical challenges with its novel feature masking and denoising approach, GrabDAE offers both significant theoretical and practical advancements in domain adaptation.
Probabilistic Satisfaction of Temporal Logic Constraints in Reinforcement Learning via Adaptive Policy-Switching
Authors: Xiaoshan Lin, Sadık Bera Yüksel, Yasin Yazıcıoğlu, Derya Aksaray
Date: 2024-10-10 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Constrained Reinforcement Learning (CRL) is a subset of machine learning that introduces constraints into the traditional reinforcement learning (RL) framework. Unlike conventional RL which aims solely to maximize cumulative rewards, CRL incorporates additional constraints that represent specific mission requirements or limitations that the agent must comply with during the learning process. In this paper, we address a type of CRL problem where an agent aims to learn the optimal policy to maximize reward while ensuring a desired level of temporal logic constraint satisfaction throughout the learning process. We propose a novel framework that relies on switching between pure learning (reward maximization) and constraint satisfaction. This framework estimates the probability of constraint satisfaction based on earlier trials and properly adjusts the probability of switching between learning and constraint satisfaction policies. We theoretically validate the correctness of the proposed algorithm and demonstrate its performance through comprehensive simulations.
Efficiently Learning at Test-Time: Active Fine-Tuning of LLMs
Authors: Jonas Hübotter, Sascha Bongni, Ido Hakimi, Andreas Krause
Date: 2024-10-10 00:00:00
Tasks: Active Learning, Language Modeling, Language Modelling, Retrieval

Recent efforts in fine-tuning language models often rely on automatic data selection, commonly using Nearest Neighbors retrieval from large datasets. However, we theoretically show that this approach tends to select redundant data, limiting its effectiveness or even hurting performance. To address this, we introduce SIFT, a data selection algorithm designed to reduce uncertainty about the model's response given a prompt, which unifies ideas from retrieval and active learning. Whereas Nearest Neighbor retrieval typically fails in the presence of information duplication, SIFT accounts for information duplication and optimizes the overall information gain of the selected examples. We focus our evaluations on fine-tuning at test-time for prompt-specific language modeling on the Pile dataset, and show that SIFT consistently outperforms Nearest Neighbor retrieval, with minimal computational overhead. Moreover, we show that our uncertainty estimates can predict the performance gain of test-time fine-tuning, and use this to develop an adaptive algorithm that invests test-time compute proportional to realized performance gains. We provide the $\texttt{activeft}$ (Active Fine-Tuning) library which can be used as a drop-in replacement for Nearest Neighbor retrieval.
Towards Synergistic, Generalized, and Efficient Dual-System for Robotic Manipulation
Authors: Qingwen Bu, Hongyang Li, Li Chen, Jisong Cai, Jia Zeng, Heming Cui, Maoqing Yao, Yu Qiao
Date: 2024-10-10 00:00:00
Tasks: Robot Manipulation, Vision-Language-Action

The increasing demand for versatile robotic systems to operate in diverse and dynamic environments has emphasized the importance of a generalist policy, which leverages a large cross-embodiment data corpus to facilitate broad adaptability and high-level reasoning. However, the generalist would struggle with inefficient inference and cost-expensive training. The specialist policy, instead, is curated for specific domain data and excels at task-level precision with efficiency. Yet, it lacks the generalization capacity for a wide range of applications. Inspired by these observations, we introduce RoboDual, a synergistic dual-system that supplements the merits of both generalist and specialist policy. A diffusion transformer-based specialist is devised for multi-step action rollouts, exquisitely conditioned on the high-level task understanding and discretized action output of a vision-language-action (VLA) based generalist. Compared to OpenVLA, RoboDual achieves 26.7% improvement in real-world setting and 12% gain on CALVIN by introducing a specialist policy with merely 20M trainable parameters. It maintains strong performance with 5% of demonstration data only, and enables a 3.8 times higher control frequency in real-world deployment. Code would be made publicly available. Our project page is hosted at: https://opendrivelab.com/RoboDual/
Human and LLM Biases in Hate Speech Annotations: A Socio-Demographic Analysis of Annotators and Targets
Authors: Tommaso Giorgi, Lorenzo Cima, Tiziano Fagni, Marco Avvenuti, Stefano Cresci
Date: 2024-10-10 00:00:00
Tasks: Hate Speech Detection

The rise of online platforms exacerbated the spread of hate speech, demanding scalable and effective detection. However, the accuracy of hate speech detection systems heavily relies on human-labeled data, which is inherently susceptible to biases. While previous work has examined the issue, the interplay between the characteristics of the annotator and those of the target of the hate are still unexplored. We fill this gap by leveraging an extensive dataset with rich socio-demographic information of both annotators and targets, uncovering how human biases manifest in relation to the target's attributes. Our analysis surfaces the presence of widespread biases, which we quantitatively describe and characterize based on their intensity and prevalence, revealing marked differences. Furthermore, we compare human biases with those exhibited by persona-based LLMs. Our findings indicate that while persona-based LLMs do exhibit biases, these differ significantly from those of human annotators. Overall, our work offers new and nuanced results on human biases in hate speech annotations, as well as fresh insights into the design of AI-driven hate speech detection systems.
MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation Learning
Authors: Andrei Manolache, Dragos Tantaru, Mathias Niepert
Date: 2024-10-10 00:00:00
Tasks: molecular representation, Representation Learning

In this work, we propose a simple transformer-based baseline for multimodal molecular representation learning, integrating three distinct modalities: SMILES strings, 2D graph representations, and 3D conformers of molecules. A key aspect of our approach is the aggregation of 3D conformers, allowing the model to account for the fact that molecules can adopt multiple conformations-an important factor for accurate molecular representation. The tokens for each modality are extracted using modality-specific encoders: a transformer for SMILES strings, a message-passing neural network for 2D graphs, and an equivariant neural network for 3D conformers. The flexibility and modularity of this framework enable easy adaptation and replacement of these encoders, making the model highly versatile for different molecular tasks. The extracted tokens are then combined into a unified multimodal sequence, which is processed by a downstream transformer for prediction tasks. To efficiently scale our model for large multimodal datasets, we utilize Flash Attention 2 and bfloat16 precision. Despite its simplicity, our approach achieves state-of-the-art results across multiple datasets, demonstrating its effectiveness as a strong baseline for multimodal molecular representation learning.
D-Wave's Nonlinear-Program Hybrid Solver: Description and Performance Analysis
Authors: Eneko Osaba, Pablo Miranda-Rodriguez
Date: 2024-10-10 00:00:00
Tasks: Combinatorial Optimization, Traveling Salesman Problem

The development of advanced quantum-classical algorithms is among the most prominent strategies in quantum computing. Numerous hybrid solvers have been introduced recently. Many of these methods are created ad hoc to address specific use cases. However, several well-established schemes are frequently utilized to address optimization problems. In this context, D-Wave launched the Hybrid Solver Service in 2020, offering a portfolio of methods designed to accelerate time-to-solution for users aiming to optimize performance and operational processes. Recently, a new technique has been added to this portfolio: the Nonlinear-Program Hybrid Solver. This paper describes this solver and evaluates its performance through a benchmark of 45 instances across three combinatorial optimization problems: the Traveling Salesman Problem, the Knapsack Problem, and the Maximum Cut Problem. To facilitate the use of this relatively unexplored solver, we provide details of the implementation used to solve these three optimization problems.
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Authors: Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov
Date: 2024-10-10 00:00:00
Tasks: Protein Folding

Rare event sampling in dynamical systems is a fundamental problem arising in the natural sciences, which poses significant computational challenges due to an exponentially large space of trajectories. For settings where the dynamical system of interest follows a Brownian motion with known drift, the question of conditioning the process to reach a given endpoint or desired rare event is definitively answered by Doob's h-transform. However, the naive estimation of this transform is infeasible, as it requires simulating sufficiently many forward trajectories to estimate rare event probabilities. In this work, we propose a variational formulation of Doob's h-transform as an optimization problem over trajectories between a given initial point and the desired ending point. To solve this optimization, we propose a simulation-free training objective with a model parameterization that imposes the desired boundary conditions by design. Our approach significantly reduces the search space over trajectories and avoids expensive trajectory simulation and inefficient importance sampling estimators which are required in existing methods. We demonstrate the ability of our method to find feasible transition paths on real-world molecular simulation and protein folding tasks.
Neural Reasoning Networks: Efficient Interpretable Neural Networks With Automatic Textual Explanations
Authors: Stephen Carrow, Kyle Harper Erwin, Olga Vilenskaia, Parikshit Ram, Tim Klinger, Naweed Aghmad Khan, Ndivhuwo Makondo, Alexander Gray
Date: 2024-10-10 00:00:00
Tasks: Fairness, Feature Importance, GPU, tabular-classification

Recent advances in machine learning have led to a surge in adoption of neural networks for various tasks, but lack of interpretability remains an issue for many others in which an understanding of the features influencing the prediction is necessary to ensure fairness, safety, and legal compliance. In this paper we consider one class of such tasks, tabular dataset classification, and propose a novel neuro-symbolic architecture, Neural Reasoning Networks (NRN), that is scalable and generates logically sound textual explanations for its predictions. NRNs are connected layers of logical neurons which implement a form of real valued logic. A training algorithm (R-NRN) learns the weights of the network as usual using gradient descent optimization with backprop, but also learns the network structure itself using a bandit-based optimization. Both are implemented in an extension to PyTorch (https://github.com/IBM/torchlogic) that takes full advantage of GPU scaling and batched training. Evaluation on a diverse set of 22 open-source datasets for tabular classification demonstrates performance (measured by ROC AUC) which improves over multi-layer perceptron (MLP) and is statistically similar to other state-of-the-art approaches such as Random Forest, XGBoost and Gradient Boosted Trees, while offering 43% faster training and a more than 2 orders of magnitude reduction in the number of parameters required, on average. Furthermore, R-NRN explanations are shorter than the compared approaches while producing more accurate feature importance scores.
Towards Assurance of LLM Adversarial Robustness using Ontology-Driven Argumentation
Authors: Beat Buesser, Giulio Zizzo, Mark Purcell, Tomas Bueno Momcilovic
Date: 2024-10-10 00:00:00
Tasks: Adversarial Robustness, Code Translation

Despite the impressive adaptability of large language models (LLMs), challenges remain in ensuring their security, transparency, and interpretability. Given their susceptibility to adversarial attacks, LLMs need to be defended with an evolving combination of adversarial training and guardrails. However, managing the implicit and heterogeneous knowledge for continuously assuring robustness is difficult. We introduce a novel approach for assurance of the adversarial robustness of LLMs based on formal argumentation. Using ontologies for formalization, we structure state-of-the-art attacks and defenses, facilitating the creation of a human-readable assurance case, and a machine-readable representation. We demonstrate its application with examples in English language and code translation tasks, and provide implications for theory and practice, by targeting engineers, data scientists, users, and auditors.
COMPL-AI Framework: A Technical Interpretation and LLM Benchmarking Suite for the EU Artificial Intelligence Act
Authors: Philipp Guldimann, Alexander Spiridonov, Robin Staab, Nikola Jovanović, Mark Vero, Velko Vechev, Anna-Maria Gueorguieva, Mislav Balunović, Nikola Konstantinov, Pavol Bielik, Petar Tsankov, Martin Vechev
Date: 2024-10-10 00:00:00
Tasks: Benchmarking, Fairness

The EU's Artificial Intelligence Act (AI Act) is a significant step towards responsible AI development, but lacks clear technical interpretation, making it difficult to assess models' compliance. This work presents COMPL-AI, a comprehensive framework consisting of (i) the first technical interpretation of the EU AI Act, translating its broad regulatory requirements into measurable technical requirements, with the focus on large language models (LLMs), and (ii) an open-source Act-centered benchmarking suite, based on thorough surveying and implementation of state-of-the-art LLM benchmarks. By evaluating 12 prominent LLMs in the context of COMPL-AI, we reveal shortcomings in existing models and benchmarks, particularly in areas like robustness, safety, diversity, and fairness. This work highlights the need for a shift in focus towards these aspects, encouraging balanced development of LLMs and more comprehensive regulation-aligned benchmarks. Simultaneously, COMPL-AI for the first time demonstrates the possibilities and difficulties of bringing the Act's obligations to a more concrete, technical level. As such, our work can serve as a useful first step towards having actionable recommendations for model providers, and contributes to ongoing efforts of the EU to enable application of the Act, such as the drafting of the GPAI Code of Practice.
The Function-Representation Model of Computation
Authors: Alfredo Ibias, Hector Antona, Guillem Ramirez-Miranda, Enric Guinovart, Eduard Alarcon
Date: 2024-10-10 00:00:00
Tasks: model, Retrieval

Cognitive Architectures are the forefront of the research into developing an artificial cognition. However, they approach the problem from a separated memory and program model of computation. This model of computation poses a fundamental problem: the knowledge retrieval heuristic. In this paper we propose to solve this problem by using a novel model of computation, one where memory and program are merged: the Function-Representation. This model of computation involves defining a generic Function-Representation and instantiating multiple instances of it. In this paper we explore the potential of this novel model of computation through mathematical definitions and proofs. We also explore the kind of functions a Function-Representation can implement, and present different ways to organise multiple instances of a Function-Representation.
Deep Learning for Generalised Planning with Background Knowledge
Authors: Dillon Z. Chen, Rostislav Horčík, Gustav Šír
Date: 2024-10-10 00:00:00
Tasks: Deep Learning

Automated planning is a form of declarative problem solving which has recently drawn attention from the machine learning (ML) community. ML has been applied to planning either as a way to test `reasoning capabilities' of architectures, or more pragmatically in an attempt to scale up solvers with learned domain knowledge. In practice, planning problems are easy to solve but hard to optimise. However, ML approaches still struggle to solve many problems that are often easy for both humans and classical planners. In this paper, we thus propose a new ML approach that allows users to specify background knowledge (BK) through Datalog rules to guide both the learning and planning processes in an integrated fashion. By incorporating BK, our approach bypasses the need to relearn how to solve problems from scratch and instead focuses the learning on plan quality optimisation. Experiments with BK demonstrate that our method successfully scales and learns to plan efficiently with high quality solutions from small training data generated in under 5 seconds.