Current generative models for drug discovery primarily use molecular docking to evaluate the quality of generated compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. We propose a multi-fidelity approach, Multi-Fidelity Bind (MFBind), to achieve the optimal trade-off between accuracy and computational cost. MFBind integrates docking and binding free energy simulators to train a multi-fidelity deep surrogate model with active learning. Our deep surrogate model utilizes a pretraining technique and linear prediction heads to efficiently fit small amounts of high-fidelity data. We perform extensive experiments and show that MFBind (1) outperforms other state-of-the-art single and multi-fidelity baselines in surrogate modeling, and (2) boosts the performance of generative models with markedly higher quality compounds.

In-context learning has emerged as a groundbreaking ability of Large Language Models (LLMs) and revolutionized various fields by providing a few task-relevant demonstrations in the prompt. However, trustworthy issues with LLM's response, such as hallucination, have also been actively discussed. Existing works have been devoted to quantifying the uncertainty in LLM's response, but they often overlook the complex nature of LLMs and the uniqueness of in-context learning. In this work, we delve into the predictive uncertainty of LLMs associated with in-context learning, highlighting that such uncertainties may stem from both the provided demonstrations (aleatoric uncertainty) and ambiguities tied to the model's configurations (epistemic uncertainty). We propose a novel formulation and corresponding estimation method to quantify both types of uncertainties. The proposed method offers an unsupervised way to understand the prediction of in-context learning in a plug-and-play fashion. Extensive experiments are conducted to demonstrate the effectiveness of the decomposition. The code and data are available at: \url{https://github.com/lingchen0331/UQ_ICL}.

We study the per-datum Membership Inference Attacks (MIAs), where an attacker aims to infer whether a fixed target datum has been included in the input dataset of an algorithm and thus, violates privacy. First, we define the membership leakage of a datum as the advantage of the optimal adversary targeting to identify it. Then, we quantify the per-datum membership leakage for the empirical mean, and show that it depends on the Mahalanobis distance between the target datum and the data-generating distribution. We further assess the effect of two privacy defences, i.e. adding Gaussian noise and sub-sampling. We quantify exactly how both of them decrease the per-datum membership leakage. Our analysis builds on a novel proof technique that combines an Edgeworth expansion of the likelihood ratio test and a Lindeberg-Feller central limit theorem. Our analysis connects the existing likelihood ratio and scalar product attacks, and also justifies different canary selection strategies used in the privacy auditing literature. Finally, our experiments demonstrate the impacts of the leakage score, the sub-sampling ratio and the noise scale on the per-datum membership leakage as indicated by the theory.

While myoelectric control has recently become a focus of increased research as a possible flexible hands-free input modality, current control approaches are prone to inadvertent false activations in real-world conditions. In this work, a novel myoelectric control paradigm -- on-demand myoelectric control -- is proposed, designed, and evaluated, to reduce the number of unrelated muscle movements that are incorrectly interpreted as input gestures . By leveraging the concept of wake gestures, users were able to switch between a dedicated control mode and a sleep mode, effectively eliminating inadvertent activations during activities of daily living (ADLs). The feasibility of wake gestures was demonstrated in this work through two online ubiquitous EMG control tasks with varying difficulty levels; dismissing an alarm and controlling a robot. The proposed control scheme was able to appropriately ignore almost all non-targeted muscular inputs during ADLs (>99.9%) while maintaining sufficient sensitivity for reliable mode switching during intentional wake gesture elicitation. These results highlight the potential of wake gestures as a critical step towards enabling ubiquitous myoelectric control-based on-demand input for a wide range of applications.

Various methods for designing input features have been proposed for fault recognition in rotating machines using one-dimensional raw sensor data. The available methods are complex, rely on empirical approaches, and may differ depending on the condition monitoring data used. Therefore, this article proposes a novel algorithm to design input features that unifies the feature extraction process for different time-series sensor data. This new insight for designing/extracting input features is obtained through the lens of histogram theory. The proposed algorithm extracts discriminative input features, which are suitable for a simple classifier to deep neural network-based classifiers. The designed input features are given as input to the classifier with end-to-end training in a single framework for machine conditions recognition. The proposed scheme has been validated through three real-time datasets: a) acoustic dataset, b) CWRU vibration dataset, and c) IMS vibration dataset. The real-time results and comparative study show the effectiveness of the proposed scheme for the prediction of the machine's health states.

Data fabric is an automated and AI-driven data fusion approach to accomplish data management unification without moving data to a centralized location for solving complex data problems. In a Federated learning architecture, the global model is trained based on the learned parameters of several local models that eliminate the necessity of moving data to a centralized repository for machine learning. This paper introduces a secure approach for medical image analysis using federated learning and partially homomorphic encryption within a distributed data fabric architecture. With this method, multiple parties can collaborate in training a machine-learning model without exchanging raw data but using the learned or fused features. The approach complies with laws and regulations such as HIPAA and GDPR, ensuring the privacy and security of the data. The study demonstrates the method's effectiveness through a case study on pituitary tumor classification, achieving a significant level of accuracy. However, the primary focus of the study is on the development and evaluation of federated learning and partially homomorphic encryption as tools for secure medical image analysis. The results highlight the potential of these techniques to be applied to other privacy-sensitive domains and contribute to the growing body of research on secure and privacy-preserving machine learning.

Multimodal hateful content detection is a challenging task that requires complex reasoning across visual and textual modalities. Therefore, creating a meaningful multimodal representation that effectively captures the interplay between visual and textual features through intermediate fusion is critical. Conventional fusion techniques are unable to attend to the modality-specific features effectively. Moreover, most studies exclusively concentrated on English and overlooked other low-resource languages. This paper proposes a context-aware attention framework for multimodal hateful content detection and assesses it for both English and non-English languages. The proposed approach incorporates an attention layer to meaningfully align the visual and textual features. This alignment enables selective focus on modality-specific features before fusing them. We evaluate the proposed approach on two benchmark hateful meme datasets, viz. MUTE (Bengali code-mixed) and MultiOFF (English). Evaluation results demonstrate our proposed approach's effectiveness with F1-scores of $69.7$% and $70.3$% for the MUTE and MultiOFF datasets. The scores show approximately $2.5$% and $3.2$% performance improvement over the state-of-the-art systems on these datasets. Our implementation is available at https://github.com/eftekhar-hossain/Bengali-Hateful-Memes.

With the massive proliferation of data-driven algorithms, such as deep learning-based approaches, the availability of high-quality data is of great interest. Volumetric data is very important in medicine, as it ranges from disease diagnoses to therapy monitoring. When the dataset is sufficient, models can be trained to help doctors with these tasks. Unfortunately, there are scenarios where large amounts of data is unavailable. For example, rare diseases and privacy issues can lead to restricted data availability. In non-medical fields, the high cost of obtaining enough high-quality data can also be a concern. A solution to these problems can be the generation of realistic synthetic data using Generative Adversarial Networks (GANs). The existence of these mechanisms is a good asset, especially in healthcare, as the data must be of good quality, realistic, and without privacy issues. Therefore, most of the publications on volumetric GANs are within the medical domain. In this review, we provide a summary of works that generate realistic volumetric synthetic data using GANs. We therefore outline GAN-based methods in these areas with common architectures, loss functions and evaluation metrics, including their advantages and disadvantages. We present a novel taxonomy, evaluations, challenges, and research opportunities to provide a holistic overview of the current state of volumetric GANs.

We construct pseudorandom error-correcting codes (or simply pseudorandom codes), which are error-correcting codes with the property that any polynomial number of codewords are pseudorandom to any computationally-bounded adversary. Efficient decoding of corrupted codewords is possible with the help of a decoding key. We build pseudorandom codes that are robust to substitution and deletion errors, where pseudorandomness rests on standard cryptographic assumptions. Specifically, pseudorandomness is based on either $2^{O(\sqrt{n})}$-hardness of LPN, or polynomial hardness of LPN and the planted XOR problem at low density. As our primary application of pseudorandom codes, we present an undetectable watermarking scheme for outputs of language models that is robust to cropping and a constant rate of random substitutions and deletions. The watermark is undetectable in the sense that any number of samples of watermarked text are computationally indistinguishable from text output by the original model. This is the first undetectable watermarking scheme that can tolerate a constant rate of errors. Our second application is to steganography, where a secret message is hidden in innocent-looking content. We present a constant-rate stateless steganography scheme with robustness to a constant rate of substitutions. Ours is the first stateless steganography scheme with provable steganographic security and any robustness to errors.

Protein research is crucial in various fundamental disciplines, but understanding their intricate structure-function relationships remains challenging. Recent Large Language Models (LLMs) have made significant strides in comprehending task-specific knowledge, suggesting the potential for ChatGPT-like systems specialized in protein to facilitate basic research. In this work, we introduce ProtChatGPT, which aims at learning and understanding protein structures via natural languages. ProtChatGPT enables users to upload proteins, ask questions, and engage in interactive conversations to produce comprehensive answers. The system comprises protein encoders, a Protein-Language Pertaining Transformer (PLP-former), a projection adapter, and an LLM. The protein first undergoes protein encoders and PLP-former to produce protein embeddings, which are then projected by the adapter to conform with the LLM. The LLM finally combines user questions with projected embeddings to generate informative answers. Experiments show that ProtChatGPT can produce promising responses to proteins and their corresponding questions. We hope that ProtChatGPT could form the basis for further exploration and application in protein research. Code and our pre-trained model will be publicly available.