We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees. Molecular string representations, such as SMILES and SELFIES, serve as the basis for molecular generation and optimization in chemical language models, deep generative models, and evolutionary methods. While SMILES and SELFIES leverage atomic representations, Group SELFIES builds on top of the chemical robustness guarantees of SELFIES by enabling group tokens, thereby creating additional flexibility to the representation. Moreover, the group tokens in Group SELFIES can take advantage of inductive biases of molecular fragments that capture meaningful chemical motifs. The advantages of capturing chemical motifs and flexibility are demonstrated in our experiments, which show that Group SELFIES improves distribution learning of common molecular datasets. Further experiments also show that random sampling of Group SELFIES strings improves the quality of generated molecules compared to regular SELFIES strings. Our open-source implementation of Group SELFIES is available online, which we hope will
Mobile remote identity verification (RIdV) systems are exposed to attacks that manipulate or replace the facial video stream, including presentation attacks, real-time deepfakes, and video injection. Recent European requirements, including ETSI TS 119 461 and CEN/TS 18099, motivate complementary evidence channels beyond camera-based presentation-attack detection. This paper investigates whether passive motion traces recorded during selfie capture provide auxiliary evidence for spoof screening and user verification. We introduce CanSelfie, a dataset of 375 bona fide multi-sensor sequences collected at 50\,Hz from 30 participants using a commercial mobile RIdV application, together with stationary, handheld, and temporally shifted attack-proxy scenarios. We benchmark 7 multivariate time-series classifiers and 8 whole-series anomaly detectors across sensor configurations and temporal windows. For spoof screening, accelerometer-only ROCKAD obtains 0.00\% false rejection rate (FRR) and 43.8\% false acceptance rate (FAR), while QUANT+3-NN obtains the lowest overall FAR of 32.0\% at 2.37\% FRR; both reject all stationary attack proxies. For same-device and same-session user verification,
With the rise of handy smart phones in the recent years, the trend of capturing selfie images is observed. Hence efficient approaches are required to be developed for recognising faces in selfie images. Due to the short distance between the camera and face in selfie images, and the different visual effects offered by the selfie apps, face recognition becomes more challenging with existing approaches. A dataset is needed to be developed to encourage the study to recognize faces in selfie images. In order to alleviate this problem and to facilitate the research on selfie face images, we develop a challenging Wild Selfie Dataset (WSD) where the images are captured from the selfie cameras of different smart phones, unlike existing datasets where most of the images are captured in controlled environment. The WSD dataset contains 45,424 images from 42 individuals (i.e., 24 female and 18 male subjects), which are divided into 40,862 training and 4,562 test images. The average number of images per subject is 1,082 with minimum and maximum number of images for any subject are 518 and 2,634, respectively. The proposed dataset consists of several challenges, including but not limited to augme
Head avatar reenactment focuses on creating animatable personal avatars from monocular videos, serving as a foundational element for applications like social signal understanding, gaming, human-machine interaction, and computer vision. Recent advances in 3D Morphable Model (3DMM)-based facial reconstruction methods have achieved remarkable high-fidelity face estimation. However, on the one hand, they struggle to capture the entire head, including non-facial regions and background details in real time, which is an essential aspect for producing realistic, high-fidelity head avatars. On the other hand, recent approaches leveraging generative adversarial networks (GANs) for head avatar generation from videos can achieve high-quality reenactments but encounter limitations in reproducing fine-grained head details, such as wrinkles and hair textures. In addition, existing methods generally rely on a large amount of training data, and rarely focus on using only a simple selfie video to achieve avatar reenactment. To address these challenges, this study introduces a method for detailed head avatar reenactment using a selfie video. The approach combines 3DMMs with a StyleGAN-based generator
Recently, machine learning has made a significant impact on de novo drug design. However, current approaches to creating novel molecules conditioned on a target protein typically rely on generating molecules directly in the 3D conformational space, which are often slow and overly complex. In this work, we propose SOLD (SELFIES-based Objective-driven Latent Diffusion), a novel latent diffusion model that generates molecules in a latent space derived from 1D SELFIES strings and conditioned on a target protein. In the process, we also train an innovative SELFIES transformer and propose a new way to balance losses when training multi-task machine learning models.Our model generates high-affinity molecules for the target protein in a simple and efficient way, while also leaving room for future improvements through the addition of more data.
Skin health and disease resistance are closely linked to the skin barrier function, which protects against environmental factors and water loss. Two key physiological indicators can quantitatively represent this barrier function: skin hydration (SH) and trans-epidermal water loss (TEWL). Measurement of SH and TEWL is valuable for the public to monitor skin conditions regularly, diagnose dermatological issues, and personalize their skincare regimens. However, these measurements are not easily accessible to general users unless they visit a dermatology clinic with specialized instruments. To tackle this problem, we propose a systematic solution to estimate SH and TEWL from selfie facial images remotely with smartphones. Our solution encompasses multiple stages, including SH/TEWL data collection, data preprocessing, and formulating a novel Skin-Prior Adaptive Vision Transformer model for SH/TEWL regression. Through experiments, we identified the annotation imbalance of the SH/TEWL data and proposed a symmetric-based contrastive regularization to reduce the model bias due to the imbalance effectively. This work is the first study to explore skin assessment from selfie facial images wit
Selfie taking is a popular social pastime, and is an important part of socialising online. This activity is popular with young people but is also becoming more prevalent with older generations. Despite this, there are a number of accessibility issues when taking selfies. In this research, we investigate preferences from elderly citizens when taking a selfie, to understand the current challenges. As a potential solution to address the challenges identified, we propose the use of drones and present a novel concept for hands free selfie taking. With this work, we hope to trigger conversation around how such a technology can be utilised to enable elderly citizens, and more broadly people with physical disabilities, the ability to easily take part in this social pastime.
This work investigates the impact of fun selfie filters, which are frequently used to modify selfies, on face recognition systems. Based on a qualitative assessment and classification of freely available mobile applications, ten relevant fun selfie filters are selected to create a database. To this end, the selected filters are automatically applied to face images of public face image databases. Different state-of-the-art methods are used to evaluate the influence of fun selfie filters on the performance of face detection using dlib, RetinaFace, and a COTS method, sample quality estimated by FaceQNet and MagFace, and recognition accuracy employing ArcFace and a COTS algorithm. The obtained results indicate that selfie filters negatively affect face recognition modules, especially if fun selfie filters cover a large region of the face, where the mouth, nose, and eyes are covered. To mitigate such unwanted effects, a GAN-based selfie filter removal algorithm is proposed which consists of a segmentation module, a perceptual network, and a generation module. In a cross-database experiment the application of the presented selfie filter removal technique has shown to significantly improv
How do large language models (LLMs) obtain their answers? The ability to explain and control an LLM's reasoning process is key for reliability, transparency, and future model developments. We propose SelfIE (Self-Interpretation of Embeddings), a framework that enables LLMs to interpret their own embeddings in natural language by leveraging their ability to respond to inquiries about a given passage. Capable of interpreting open-world concepts in the hidden embeddings, SelfIE reveals LLM internal reasoning in cases such as making ethical decisions, internalizing prompt injection, and recalling harmful knowledge. SelfIE's text descriptions on hidden embeddings also open up new avenues to control LLM reasoning. We propose Supervised Control, which allows editing open-ended concepts while only requiring gradient computation of individual layer. We extend RLHF to hidden embeddings and propose Reinforcement Control that erases harmful knowledge in LLM without supervision targets.
Recent studies have shown that visually impaired people have desires to take selfies in the same way as sighted people do to record their photos and share them with others. Although support applications using sound and vibration have been developed to help visually impaired people take selfies using smartphone cameras, it is still difficult to capture everyone in the angle of view, and it is also difficult to confirm that they all have good expressions in the photo. To mitigate these issues, we propose a method to take selfies with multiple people using an omni-directional camera. Specifically, a user takes a few seconds of video with an omni-directional camera, followed by face detection on all frames. The proposed method then eliminates false face detections and complements undetected ones considering the consistency across all frames. After performing facial expression recognition on all the frames, the proposed method finally extracts the frame in which the participants are happiest, and generates a perspective projection image in which all the participants are in the angle of view from the omni-directional frame. In experiments, we use several scenes with different number of p
Fake images in selfie banking are increasingly becoming a threat. Previously, it was just Photoshop, but now deep learning technologies enable us to create highly realistic fake identities, which fraudsters exploit to bypass biometric systems such as facial recognition in online banking. This paper explores the use of an already established forensic recognition system, previously used for picture camera localization, in deepfake detection.
String-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted into machine learning pipelines. However, traditional string-based representations such as SMILES are often prone to syntactic and semantic errors when produced by generative models. To address these problems, a novel representation, SELF-referencIng Embedded Strings (SELFIES), was proposed that is inherently 100% robust, alongside an accompanying open-source implementation. Since then, we have generalized SELFIES to support a wider range of molecules and semantic constraints and streamlined its underlying grammar. We have implemented this updated representation in subsequent versions of \selfieslib, where we have also made major advances with respect to design, efficiency, and supported features. Hence, we present the current status of \selfieslib (version 2.1.1) in this manuscript.
Given the widespread use of procedural instructions with non-linear access (situational information retrieval), there has been a proposal to accommodate both linear and non-linear usage in instructional design. However, it has received inadequate scholarly attention, leading to limited exploration. This paper introduces Self-Initiated Explorable (SelfIE) instructions, a new design concept aiming at enabling users to navigate instructions flexibly by blending linear and non-linear access according to individual needs and situations during tasks. Using a Wizard-of-Oz protocol, we initially embodied SelfIE instructions within a toy-block assembly context and compared it with baseline instructions offering linear-only access (N=21). Results show a 71% increase in user preferences due to its ease of reflecting individual differences, empirically supporting the prior proposal. Besides, our observations identify three strategies for flexible access and suggest the potential of enhancing the user experience by considering cognitive processes and implementing flexible access in a wearable configuration. Following the design phase, we translated the WoZ-based design embodiment as working pro
Identifying molecular properties, including side effects, is a critical yet time-consuming step in drug development. Failing to detect these side effects before regulatory submission can result in significant financial losses and production delays, and overlooking them during the regulatory review can lead to catastrophic consequences. This challenge presents an opportunity for innovative machine learning approaches, particularly hybrid quantum-classical models like the Quantum Kernel-Based Long Short-Term Memory (QK-LSTM) network. The QK-LSTM integrates quantum kernel functions into the classical LSTM framework, enabling the capture of complex, non-linear patterns in sequential data. By mapping input data into a high-dimensional quantum feature space, the QK-LSTM model reduces the need for large parameter sets, allowing for model compression without sacrificing accuracy in sequence-based tasks. Recent advancements have been made in the classical domain using augmented variations of the Simplified Molecular Line-Entry System (SMILES). However, to the best of our knowledge, no research has explored the impact of augmented SMILES in the quantum domain, nor the role of augmented Self-
Large-scale molecular representation methods have revolutionized applications in material science, such as drug discovery, chemical modeling, and material design. With the rise of transformers, models now learn representations directly from molecular structures. In this study, we develop an encoder-decoder model based on BART that is capable of leaning molecular representations and generate new molecules. Trained on SELFIES, a robust molecular string representation, our model outperforms existing baselines in downstream tasks, demonstrating its potential in efficient and effective molecular data analysis and manipulation.
Computer aided drug design is a promising approach to reduce the tremendous costs, i.e. time and resources, for developing new medicinal drugs. It finds application in aiding the traversal of the vast chemical space of potentially useful compounds. In this paper, we deploy multi-objective evolutionary algorithms, namely NSGA-II, NSGA-III, and MOEA/D, for this purpose. At the same time, we used the SELFIES string representation method. In addition to the QED and SA score, we optimize compounds using the GuacaMol benchmark multi-objective task sets. Our results indicate that all three algorithms show converging behavior and successfully optimize the defined criteria whilst differing mainly in the number of potential solutions found. We observe that novel and promising candidates for synthesis are discovered among obtained compounds in the Pareto-sets.
We present a method to generate full-body selfies from photographs originally taken at arms length. Because self-captured photos are typically taken close up, they have limited field of view and exaggerated perspective that distorts facial shapes. We instead seek to generate the photo some one else would take of you from a few feet away. Our approach takes as input four selfies of your face and body, a background image, and generates a full-body selfie in a desired target pose. We introduce a novel diffusion-based approach to combine all of this information into high-quality, well-composed photos of you with the desired pose and background.
Portraits or selfie images taken from a close distance typically suffer from perspective distortion. In this paper, we propose an end-to-end deep learning-based rectification pipeline to mitigate the effects of perspective distortion. We learn to predict the facial depth by training a deep CNN. The estimated depth is utilized to adjust the camera-to-subject distance by moving the camera farther, increasing the camera focal length, and reprojecting the 3D image features to the new perspective. The reprojected features are then fed to an inpainting module to fill in the missing pixels. We leverage a differentiable renderer to enable end-to-end training of our depth estimation and feature extraction nets to improve the rectified outputs. To boost the results of the inpainting module, we incorporate an auxiliary module to predict the horizontal movement of the camera which decreases the area that requires hallucination of challenging face parts such as ears. Unlike previous works, we process the full-frame input image at once without cropping the subject's face and processing it separately from the rest of the body, eliminating the need for complex post-processing steps to attach the f
Self-portraits captured from a short distance might look unnatural or even unattractive due to heavy distortions making facial features malformed, and ill-placed head poses. In this paper, we propose SUPER, a novel method of eliminating distortions and adjusting head pose in a close-up face crop. We perform 3D GAN inversion for a facial image by optimizing camera parameters and face latent code, which gives a generated image. Besides, we estimate depth from the obtained latent code, create a depth-induced 3D mesh, and render it with updated camera parameters to obtain a warped portrait. Finally, we apply the visibility-based blending so that visible regions are reprojected, and occluded parts are restored with a generative model. Experiments on face undistortion benchmarks and on our self-collected Head Rotation dataset (HeRo), show that SUPER outperforms previous approaches both qualitatively and quantitatively, opening new possibilities for photorealistic selfie editing.
Major Depressive Disorder and anxiety disorders affect millions globally, contributing significantly to the burden of mental health issues. Early screening is crucial for effective intervention, as timely identification of mental health issues can significantly improve treatment outcomes. Artificial intelligence (AI) can be valuable for improving the screening of mental disorders, enabling early intervention and better treatment outcomes. AI-driven screening can leverage the analysis of multiple data sources, including facial features in digital images. However, existing methods often rely on controlled environments or specialized equipment, limiting their broad applicability. This study explores the potential of AI models for ubiquitous depression-anxiety screening given face-centric selfies. The investigation focuses on high-risk pregnant patients, a population that is particularly vulnerable to mental health issues. To cope with limited training data resulting from our clinical setup, pre-trained models were utilized in two different approaches: fine-tuning convolutional neural networks (CNNs) originally designed for facial expression recognition and employing vision-language mo