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Dec 29

Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking

Molecular docking is a key computational tool utilized to predict the binding conformations of small molecules to protein targets, which is fundamental in the design of novel drugs. Despite recent advancements in geometric deep learning-based approaches leading to improvements in blind docking efficiency, these methods have encountered notable challenges, such as limited generalization performance on unseen proteins, the inability to concurrently address the settings of blind docking and site-specific docking, and the frequent occurrence of physical implausibilities such as inter-molecular steric clash. In this study, we introduce DeltaDock, a robust and versatile framework designed for efficient molecular docking to overcome these challenges. DeltaDock operates in a two-step process: rapid initial complex structures sampling followed by multi-scale iterative refinement of the initial structures. In the initial stage, to sample accurate structures with high efficiency, we develop a ligand-dependent binding site prediction model founded on large protein models and graph neural networks. This model is then paired with GPU-accelerated sampling algorithms. The sampled structures are updated using a multi-scale iterative refinement module that captures both protein-ligand atom-atom interactions and residue-atom interactions in the following stage. Distinct from previous geometric deep learning methods that are conditioned on the blind docking setting, DeltaDock demonstrates superior performance in both blind docking and site-specific docking settings. Comprehensive experimental results reveal that DeltaDock consistently surpasses baseline methods in terms of docking accuracy. Furthermore, it displays remarkable generalization capabilities and proficiency for predicting physically valid structures, thereby attesting to its robustness and reliability in various scenarios.

  • 4 authors
·
Nov 30, 2023

Exploring Geometry of Blind Spots in Vision Models

Despite the remarkable success of deep neural networks in a myriad of settings, several works have demonstrated their overwhelming sensitivity to near-imperceptible perturbations, known as adversarial attacks. On the other hand, prior works have also observed that deep networks can be under-sensitive, wherein large-magnitude perturbations in input space do not induce appreciable changes to network activations. In this work, we study in detail the phenomenon of under-sensitivity in vision models such as CNNs and Transformers, and present techniques to study the geometry and extent of "equi-confidence" level sets of such networks. We propose a Level Set Traversal algorithm that iteratively explores regions of high confidence with respect to the input space using orthogonal components of the local gradients. Given a source image, we use this algorithm to identify inputs that lie in the same equi-confidence level set as the source image despite being perceptually similar to arbitrary images from other classes. We further observe that the source image is linearly connected by a high-confidence path to these inputs, uncovering a star-like structure for level sets of deep networks. Furthermore, we attempt to identify and estimate the extent of these connected higher-dimensional regions over which the model maintains a high degree of confidence. The code for this project is publicly available at https://github.com/SriramB-98/blindspots-neurips-sub

  • 4 authors
·
Oct 30, 2023

BlindHarmony: "Blind" Harmonization for MR Images via Flow model

In MRI, images of the same contrast (e.g., T_1) from the same subject can exhibit noticeable differences when acquired using different hardware, sequences, or scan parameters. These differences in images create a domain gap that needs to be bridged by a step called image harmonization, to process the images successfully using conventional or deep learning-based image analysis (e.g., segmentation). Several methods, including deep learning-based approaches, have been proposed to achieve image harmonization. However, they often require datasets from multiple domains for deep learning training and may still be unsuccessful when applied to images from unseen domains. To address this limitation, we propose a novel concept called `Blind Harmonization', which utilizes only target domain data for training but still has the capability to harmonize images from unseen domains. For the implementation of blind harmonization, we developed BlindHarmony using an unconditional flow model trained on target domain data. The harmonized image is optimized to have a correlation with the input source domain image while ensuring that the latent vector of the flow model is close to the center of the Gaussian distribution. BlindHarmony was evaluated on both simulated and real datasets and compared to conventional methods. BlindHarmony demonstrated noticeable performance on both datasets, highlighting its potential for future use in clinical settings. The source code is available at: https://github.com/SNU-LIST/BlindHarmony

  • 4 authors
·
May 18, 2023

Words or Vision: Do Vision-Language Models Have Blind Faith in Text?

Vision-Language Models (VLMs) excel in integrating visual and textual information for vision-centric tasks, but their handling of inconsistencies between modalities is underexplored. We investigate VLMs' modality preferences when faced with visual data and varied textual inputs in vision-centered settings. By introducing textual variations to four vision-centric tasks and evaluating ten Vision-Language Models (VLMs), we discover a ``blind faith in text'' phenomenon: VLMs disproportionately trust textual data over visual data when inconsistencies arise, leading to significant performance drops under corrupted text and raising safety concerns. We analyze factors influencing this text bias, including instruction prompts, language model size, text relevance, token order, and the interplay between visual and textual certainty. While certain factors, such as scaling up the language model size, slightly mitigate text bias, others like token order can exacerbate it due to positional biases inherited from language models. To address this issue, we explore supervised fine-tuning with text augmentation and demonstrate its effectiveness in reducing text bias. Additionally, we provide a theoretical analysis suggesting that the blind faith in text phenomenon may stem from an imbalance of pure text and multi-modal data during training. Our findings highlight the need for balanced training and careful consideration of modality interactions in VLMs to enhance their robustness and reliability in handling multi-modal data inconsistencies.

  • 4 authors
·
Mar 3 2

INFWIDE: Image and Feature Space Wiener Deconvolution Network for Non-blind Image Deblurring in Low-Light Conditions

Under low-light environment, handheld photography suffers from severe camera shake under long exposure settings. Although existing deblurring algorithms have shown promising performance on well-exposed blurry images, they still cannot cope with low-light snapshots. Sophisticated noise and saturation regions are two dominating challenges in practical low-light deblurring. In this work, we propose a novel non-blind deblurring method dubbed image and feature space Wiener deconvolution network (INFWIDE) to tackle these problems systematically. In terms of algorithm design, INFWIDE proposes a two-branch architecture, which explicitly removes noise and hallucinates saturated regions in the image space and suppresses ringing artifacts in the feature space, and integrates the two complementary outputs with a subtle multi-scale fusion network for high quality night photograph deblurring. For effective network training, we design a set of loss functions integrating a forward imaging model and backward reconstruction to form a close-loop regularization to secure good convergence of the deep neural network. Further, to optimize INFWIDE's applicability in real low-light conditions, a physical-process-based low-light noise model is employed to synthesize realistic noisy night photographs for model training. Taking advantage of the traditional Wiener deconvolution algorithm's physically driven characteristics and arisen deep neural network's representation ability, INFWIDE can recover fine details while suppressing the unpleasant artifacts during deblurring. Extensive experiments on synthetic data and real data demonstrate the superior performance of the proposed approach.

  • 5 authors
·
Jul 17, 2022

Misaligned Roles, Misplaced Images: Structural Input Perturbations Expose Multimodal Alignment Blind Spots

Multimodal Language Models (MMLMs) typically undergo post-training alignment to prevent harmful content generation. However, these alignment stages focus primarily on the assistant role, leaving the user role unaligned, and stick to a fixed input prompt structure of special tokens, leaving the model vulnerable when inputs deviate from these expectations. We introduce Role-Modality Attacks (RMA), a novel class of adversarial attacks that exploit role confusion between the user and assistant and alter the position of the image token to elicit harmful outputs. Unlike existing attacks that modify query content, RMAs manipulate the input structure without altering the query itself. We systematically evaluate these attacks across multiple Vision Language Models (VLMs) on eight distinct settings, showing that they can be composed to create stronger adversarial prompts, as also evidenced by their increased projection in the negative refusal direction in the residual stream, a property observed in prior successful attacks. Finally, for mitigation, we propose an adversarial training approach that makes the model robust against input prompt perturbations. By training the model on a range of harmful and benign prompts all perturbed with different RMA settings, it loses its sensitivity to Role Confusion and Modality Manipulation attacks and is trained to only pay attention to the content of the query in the input prompt structure, effectively reducing Attack Success Rate (ASR) while preserving the model's general utility.

  • 6 authors
·
Mar 31

Comparing the Efficacy of GPT-4 and Chat-GPT in Mental Health Care: A Blind Assessment of Large Language Models for Psychological Support

Background: Rapid advancements in natural language processing have led to the development of large language models with the potential to revolutionize mental health care. These models have shown promise in assisting clinicians and providing support to individuals experiencing various psychological challenges. Objective: This study aims to compare the performance of two large language models, GPT-4 and Chat-GPT, in responding to a set of 18 psychological prompts, to assess their potential applicability in mental health care settings. Methods: A blind methodology was employed, with a clinical psychologist evaluating the models' responses without knowledge of their origins. The prompts encompassed a diverse range of mental health topics, including depression, anxiety, and trauma, to ensure a comprehensive assessment. Results: The results demonstrated a significant difference in performance between the two models (p > 0.05). GPT-4 achieved an average rating of 8.29 out of 10, while Chat-GPT received an average rating of 6.52. The clinical psychologist's evaluation suggested that GPT-4 was more effective at generating clinically relevant and empathetic responses, thereby providing better support and guidance to potential users. Conclusions: This study contributes to the growing body of literature on the applicability of large language models in mental health care settings. The findings underscore the importance of continued research and development in the field to optimize these models for clinical use. Further investigation is necessary to understand the specific factors underlying the performance differences between the two models and to explore their generalizability across various populations and mental health conditions.

  • 1 authors
·
May 15, 2024

A Careful Examination of Large Behavior Models for Multitask Dexterous Manipulation

Robot manipulation has seen tremendous progress in recent years, with imitation learning policies enabling successful performance of dexterous and hard-to-model tasks. Concurrently, scaling data and model size has led to the development of capable language and vision foundation models, motivating large-scale efforts to create general-purpose robot foundation models. While these models have garnered significant enthusiasm and investment, meaningful evaluation of real-world performance remains a challenge, limiting both the pace of development and inhibiting a nuanced understanding of current capabilities. In this paper, we rigorously evaluate multitask robot manipulation policies, referred to as Large Behavior Models (LBMs), by extending the Diffusion Policy paradigm across a corpus of simulated and real-world robot data. We propose and validate an evaluation pipeline to rigorously analyze the capabilities of these models with statistical confidence. We compare against single-task baselines through blind, randomized trials in a controlled setting, using both simulation and real-world experiments. We find that multi-task pretraining makes the policies more successful and robust, and enables teaching complex new tasks more quickly, using a fraction of the data when compared to single-task baselines. Moreover, performance predictably increases as pretraining scale and diversity grows. Project page: https://toyotaresearchinstitute.github.io/lbm1/

  • 82 authors
·
Jul 7

MixAT: Combining Continuous and Discrete Adversarial Training for LLMs

Despite recent efforts in Large Language Models (LLMs) safety and alignment, current adversarial attacks on frontier LLMs are still able to force harmful generations consistently. Although adversarial training has been widely studied and shown to significantly improve the robustness of traditional machine learning models, its strengths and weaknesses in the context of LLMs are less understood. Specifically, while existing discrete adversarial attacks are effective at producing harmful content, training LLMs with concrete adversarial prompts is often computationally expensive, leading to reliance on continuous relaxations. As these relaxations do not correspond to discrete input tokens, such latent training methods often leave models vulnerable to a diverse set of discrete attacks. In this work, we aim to bridge this gap by introducing MixAT, a novel method that combines stronger discrete and faster continuous attacks during training. We rigorously evaluate MixAT across a wide spectrum of state-of-the-art attacks, proposing the At Least One Attack Success Rate (ALO-ASR) metric to capture the worst-case vulnerability of models. We show MixAT achieves substantially better robustness (ALO-ASR < 20%) compared to prior defenses (ALO-ASR > 50%), while maintaining a runtime comparable to methods based on continuous relaxations. We further analyze MixAT in realistic deployment settings, exploring how chat templates, quantization, low-rank adapters, and temperature affect both adversarial training and evaluation, revealing additional blind spots in current methodologies. Our results demonstrate that MixAT's discrete-continuous defense offers a principled and superior robustness-accuracy tradeoff with minimal computational overhead, highlighting its promise for building safer LLMs. We provide our code and models at https://github.com/insait-institute/MixAT.

  • 5 authors
·
May 22

Evaluating language models as risk scores

Current question-answering benchmarks predominantly focus on accuracy in realizable prediction tasks. Conditioned on a question and answer-key, does the most likely token match the ground truth? Such benchmarks necessarily fail to evaluate LLMs' ability to quantify ground-truth outcome uncertainty. In this work, we focus on the use of LLMs as risk scores for unrealizable prediction tasks. We introduce folktexts, a software package to systematically generate risk scores using LLMs, and evaluate them against US Census data products. A flexible API enables the use of different prompting schemes, local or web-hosted models, and diverse census columns that can be used to compose custom prediction tasks. We evaluate 17 recent LLMs across five proposed benchmark tasks. We find that zero-shot risk scores produced by multiple-choice question-answering have high predictive signal but are widely miscalibrated. Base models consistently overestimate outcome uncertainty, while instruction-tuned models underestimate uncertainty and produce over-confident risk scores. In fact, instruction-tuning polarizes answer distribution regardless of true underlying data uncertainty. This reveals a general inability of instruction-tuned LLMs to express data uncertainty using multiple-choice answers. A separate experiment using verbalized chat-style risk queries yields substantially improved calibration across instruction-tuned models. These differences in ability to quantify data uncertainty cannot be revealed in realizable settings, and highlight a blind-spot in the current evaluation ecosystem that folktexts covers.

  • 3 authors
·
Jul 19, 2024

PointArena: Probing Multimodal Grounding Through Language-Guided Pointing

Pointing serves as a fundamental and intuitive mechanism for grounding language within visual contexts, with applications spanning robotics, assistive technologies, and interactive AI systems. While recent multimodal models have started to support pointing capabilities, existing benchmarks typically focus only on referential object localization tasks. We introduce PointArena, a comprehensive platform for evaluating multimodal pointing across diverse reasoning scenarios. PointArena comprises three components: (1) Point-Bench, a curated dataset containing approximately 1,000 pointing tasks across five reasoning categories; (2) Point-Battle, an interactive, web-based arena facilitating blind, pairwise model comparisons, which has already gathered over 4,500 anonymized votes; and (3) Point-Act, a real-world robotic manipulation system allowing users to directly evaluate multimodal model pointing capabilities in practical settings. We conducted extensive evaluations of both state-of-the-art open-source and proprietary multimodal models. Results indicate that Molmo-72B consistently outperforms other models, though proprietary models increasingly demonstrate comparable performance. Additionally, we find that supervised training specifically targeting pointing tasks significantly enhances model performance. Across our multi-stage evaluation pipeline, we also observe strong correlations, underscoring the critical role of precise pointing capabilities in enabling multimodal models to effectively bridge abstract reasoning with concrete, real-world actions. Project page: https://pointarena.github.io/

Vision-Braille: An End-to-End Tool for Chinese Braille Image-to-Text Translation

Visually impaired people are a large group who can only use braille for reading and writing. However, the lack of special educational resources is the bottleneck for educating them. Educational equity is a reflection of the level of social civilization, cultural equality, and individual dignity. Facilitating and improving lifelong learning channels for the visually impaired is of great significance. Their written braille homework or exam papers cannot be understood by sighted teachers, because of the lack of a highly accurate braille translation system, especially in Chinese which has tone marks. braille writers often omit tone marks to save space, leading to confusion when braille with the same consonants and vowels is translated into Chinese. Previous algorithms were insufficient in extracting contextual information, resulting in low accuracy of braille translations into Chinese. This project informatively fine-tuned the mT5 model with an Encoder-decoder architecture for braille to Chinese character conversion. This research created a training set of braille and corresponding Chinese text from the Leipzig Corpora. This project significantly reduced the confusion in braille, achieving 62.4 and 62.3 BLEU scores in the validation and test sets, with a curriculum learning fine-tuning method. By incorporating the braille recognition algorithm, this project is the first publicly available braille translation system and can benefit lots of visually impaired students and families who are preparing for the Chinese College Test and help to propel their college dreams in the future. There is a demo on our homepage\url{https://vision-braille.com/}.

  • 3 authors
·
Jul 8, 2024

Latent Compass: Creation by Navigation

In Marius von Senden's Space and Sight, a newly sighted blind patient describes the experience of a corner as lemon-like, because corners "prick" sight like lemons prick the tongue. Prickliness, here, is a dimension in the feature space of sensory experience, an effect of the perceived on the perceiver that arises where the two interact. In the account of the newly sighted, an effect familiar from one interaction translates to a novel context. Perception serves as the vehicle for generalization, in that an effect shared across different experiences produces a concrete abstraction grounded in those experiences. Cezanne and the post-impressionists, fluent in the language of experience translation, realized that the way to paint a concrete form that best reflected reality was to paint not what they saw, but what it was like to see. We envision a future of creation using AI where what it is like to see is replicable, transferrable, manipulable - part of the artist's palette that is both grounded in a particular context, and generalizable beyond it. An active line of research maps human-interpretable features onto directions in GAN latent space. Supervised and self-supervised approaches that search for anticipated directions or use off-the-shelf classifiers to drive image manipulation in embedding space are limited in the variety of features they can uncover. Unsupervised approaches that discover useful new directions show that the space of perceptually meaningful directions is nowhere close to being fully mapped. As this space is broad and full of creative potential, we want tools for direction discovery that capture the richness and generalizability of human perception. Our approach puts creators in the discovery loop during real-time tool use, in order to identify directions that are perceptually meaningful to them, and generate interpretable image translations along those directions.

  • 3 authors
·
Dec 19, 2020

HEADS-UP: Head-Mounted Egocentric Dataset for Trajectory Prediction in Blind Assistance Systems

In this paper, we introduce HEADS-UP, the first egocentric dataset collected from head-mounted cameras, designed specifically for trajectory prediction in blind assistance systems. With the growing population of blind and visually impaired individuals, the need for intelligent assistive tools that provide real-time warnings about potential collisions with dynamic obstacles is becoming critical. These systems rely on algorithms capable of predicting the trajectories of moving objects, such as pedestrians, to issue timely hazard alerts. However, existing datasets fail to capture the necessary information from the perspective of a blind individual. To address this gap, HEADS-UP offers a novel dataset focused on trajectory prediction in this context. Leveraging this dataset, we propose a semi-local trajectory prediction approach to assess collision risks between blind individuals and pedestrians in dynamic environments. Unlike conventional methods that separately predict the trajectories of both the blind individual (ego agent) and pedestrians, our approach operates within a semi-local coordinate system, a rotated version of the camera's coordinate system, facilitating the prediction process. We validate our method on the HEADS-UP dataset and implement the proposed solution in ROS, performing real-time tests on an NVIDIA Jetson GPU through a user study. Results from both dataset evaluations and live tests demonstrate the robustness and efficiency of our approach.

  • 9 authors
·
Sep 30, 2024

AI-based Wearable Vision Assistance System for the Visually Impaired: Integrating Real-Time Object Recognition and Contextual Understanding Using Large Vision-Language Models

Visual impairment affects the ability of people to live a life like normal people. Such people face challenges in performing activities of daily living, such as reading, writing, traveling and participating in social gatherings. Many traditional approaches are available to help visually impaired people; however, these are limited in obtaining contextually rich environmental information necessary for independent living. In order to overcome this limitation, this paper introduces a novel wearable vision assistance system that has a hat-mounted camera connected to a Raspberry Pi 4 Model B (8GB RAM) with artificial intelligence (AI) technology to deliver real-time feedback to a user through a sound beep mechanism. The key features of this system include a user-friendly procedure for the recognition of new people or objects through a one-click process that allows users to add data on new individuals and objects for later detection, enhancing the accuracy of the recognition over time. The system provides detailed descriptions of objects in the user's environment using a large vision language model (LVLM). In addition, it incorporates a distance sensor that activates a beeping sound using a buzzer as soon as the user is about to collide with an object, helping to ensure safety while navigating their environment. A comprehensive evaluation is carried out to evaluate the proposed AI-based solution against traditional support techniques. Comparative analysis shows that the proposed solution with its innovative combination of hardware and AI (including LVLMs with IoT), is a significant advancement in assistive technology that aims to solve the major issues faced by the community of visually impaired people

  • 6 authors
·
Dec 28, 2024

Development of an NLP-driven computer-based test guide for visually impaired students

In recent years, advancements in Natural Language Processing (NLP) techniques have revolutionized the field of accessibility and exclusivity of testing, particularly for visually impaired students (VIS). CBT has shown in years back its relevance in terms of administering exams electronically, making the test process easier, providing quicker and more accurate results, and offering greater flexibility and accessibility for candidates. Yet, its relevance was not felt by the visually impaired students as they cannot access printed documents. Hence, in this paper, we present an NLP-driven Computer-Based Test guide for visually impaired students. It employs a speech technology pre-trained methods to provide real-time assistance and support to visually impaired students. The system utilizes NLP technologies to convert the text-based questions and the associated options in a machine-readable format. Subsequently, the speech technology pre-trained model processes the converted text enabling the VIS to comprehend and analyze the content. Furthermore, we validated that this pre-trained model is not perverse by testing for accuracy using sample audio datasets labels (A, B, C, D, E, F, G) to compare with the voice recordings obtained from 20 VIS which is been predicted by the system to attain values for precision, recall, and F1-scores. These metrics are used to assess the performance of the pre-trained model and have indicated that it is proficient enough to give its better performance to the evaluated system. The methodology adopted for this system is Object Oriented Analysis and Design Methodology (OOADM) where Objects are discussed and built by modeling real-world instances.

  • 3 authors
·
Jan 22, 2024

Just Do It!? Computer-Use Agents Exhibit Blind Goal-Directedness

Computer-Use Agents (CUAs) are an increasingly deployed class of agents that take actions on GUIs to accomplish user goals. In this paper, we show that CUAs consistently exhibit Blind Goal-Directedness (BGD): a bias to pursue goals regardless of feasibility, safety, reliability, or context. We characterize three prevalent patterns of BGD: (i) lack of contextual reasoning, (ii) assumptions and decisions under ambiguity, and (iii) contradictory or infeasible goals. We develop BLIND-ACT, a benchmark of 90 tasks capturing these three patterns. Built on OSWorld, BLIND-ACT provides realistic environments and employs LLM-based judges to evaluate agent behavior, achieving 93.75% agreement with human annotations. We use BLIND-ACT to evaluate nine frontier models, including Claude Sonnet and Opus 4, Computer-Use-Preview, and GPT-5, observing high average BGD rates (80.8%) across them. We show that BGD exposes subtle risks that arise even when inputs are not directly harmful. While prompting-based interventions lower BGD levels, substantial risk persists, highlighting the need for stronger training- or inference-time interventions. Qualitative analysis reveals observed failure modes: execution-first bias (focusing on how to act over whether to act), thought-action disconnect (execution diverging from reasoning), and request-primacy (justifying actions due to user request). Identifying BGD and introducing BLIND-ACT establishes a foundation for future research on studying and mitigating this fundamental risk and ensuring safe CUA deployment.

microsoft Microsoft
·
Oct 2 3

Evolution and The Knightian Blindspot of Machine Learning

This paper claims that machine learning (ML) largely overlooks an important facet of general intelligence: robustness to a qualitatively unknown future in an open world. Such robustness relates to Knightian uncertainty (KU) in economics, i.e. uncertainty that cannot be quantified, which is excluded from consideration in ML's key formalisms. This paper aims to identify this blind spot, argue its importance, and catalyze research into addressing it, which we believe is necessary to create truly robust open-world AI. To help illuminate the blind spot, we contrast one area of ML, reinforcement learning (RL), with the process of biological evolution. Despite staggering ongoing progress, RL still struggles in open-world situations, often failing under unforeseen situations. For example, the idea of zero-shot transferring a self-driving car policy trained only in the US to the UK currently seems exceedingly ambitious. In dramatic contrast, biological evolution routinely produces agents that thrive within an open world, sometimes even to situations that are remarkably out-of-distribution (e.g. invasive species; or humans, who do undertake such zero-shot international driving). Interestingly, evolution achieves such robustness without explicit theory, formalisms, or mathematical gradients. We explore the assumptions underlying RL's typical formalisms, showing how they limit RL's engagement with the unknown unknowns characteristic of an ever-changing complex world. Further, we identify mechanisms through which evolutionary processes foster robustness to novel and unpredictable challenges, and discuss potential pathways to algorithmically embody them. The conclusion is that the intriguing remaining fragility of ML may result from blind spots in its formalisms, and that significant gains may result from direct confrontation with the challenge of KU.

  • 5 authors
·
Jan 22 2