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Dec 31

TrialPanorama: Database and Benchmark for Systematic Review and Design of Clinical Trials

Developing artificial intelligence (AI) for vertical domains requires a solid data foundation for both training and evaluation. In this work, we introduce TrialPanorama, a large-scale, structured database comprising 1,657,476 clinical trial records aggregated from 15 global sources. The database captures key aspects of trial design and execution, including trial setups, interventions, conditions, biomarkers, and outcomes, and links them to standard biomedical ontologies such as DrugBank and MedDRA. This structured and ontology-grounded design enables TrialPanorama to serve as a unified, extensible resource for a wide range of clinical trial tasks, including trial planning, design, and summarization. To demonstrate its utility, we derive a suite of benchmark tasks directly from the TrialPanorama database. The benchmark spans eight tasks across two categories: three for systematic review (study search, study screening, and evidence summarization) and five for trial design (arm design, eligibility criteria, endpoint selection, sample size estimation, and trial completion assessment). The experiments using five state-of-the-art large language models (LLMs) show that while general-purpose LLMs exhibit some zero-shot capability, their performance is still inadequate for high-stakes clinical trial workflows. We release TrialPanorama database and the benchmark to facilitate further research on AI for clinical trials.

  • 9 authors
·
May 21

Demo of the Linguistic Field Data Management and Analysis System -- LiFE

In the proposed demo, we will present a new software - Linguistic Field Data Management and Analysis System - LiFE (https://github.com/kmi-linguistics/life) - an open-source, web-based linguistic data management and analysis application that allows for systematic storage, management, sharing and usage of linguistic data collected from the field. The application allows users to store lexical items, sentences, paragraphs, audio-visual content with rich glossing / annotation; generate interactive and print dictionaries; and also train and use natural language processing tools and models for various purposes using this data. Since its a web-based application, it also allows for seamless collaboration among multiple persons and sharing the data, models, etc with each other. The system uses the Python-based Flask framework and MongoDB in the backend and HTML, CSS and Javascript at the frontend. The interface allows creation of multiple projects that could be shared with the other users. At the backend, the application stores the data in RDF format so as to allow its release as Linked Data over the web using semantic web technologies - as of now it makes use of the OntoLex-Lemon for storing the lexical data and Ligt for storing the interlinear glossed text and then internally linking it to the other linked lexicons and databases such as DBpedia and WordNet. Furthermore it provides support for training the NLP systems using scikit-learn and HuggingFace Transformers libraries as well as make use of any model trained using these libraries - while the user interface itself provides limited options for tuning the system, an externally-trained model could be easily incorporated within the application; similarly the dataset itself could be easily exported into a standard machine-readable format like JSON or CSV that could be consumed by other programs and pipelines.

  • 4 authors
·
Mar 21, 2022

BAH Dataset for Ambivalence/Hesitancy Recognition in Videos for Behavioural Change

Recognizing complex emotions linked to ambivalence and hesitancy (A/H) can play a critical role in the personalization and effectiveness of digital behaviour change interventions. These subtle and conflicting emotions are manifested by a discord between multiple modalities, such as facial and vocal expressions, and body language. Although experts can be trained to identify A/H, integrating them into digital interventions is costly and less effective. Automatic learning systems provide a cost-effective alternative that can adapt to individual users, and operate seamlessly within real-time, and resource-limited environments. However, there are currently no datasets available for the design of ML models to recognize A/H. This paper introduces a first Behavioural Ambivalence/Hesitancy (BAH) dataset collected for subject-based multimodal recognition of A/H in videos. It contains videos from 224 participants captured across 9 provinces in Canada, with different age, and ethnicity. Through our web platform, we recruited participants to answer 7 questions, some of which were designed to elicit A/H while recording themselves via webcam with microphone. BAH amounts to 1,118 videos for a total duration of 8.26 hours with 1.5 hours of A/H. Our behavioural team annotated timestamp segments to indicate where A/H occurs, and provide frame- and video-level annotations with the A/H cues. Video transcripts and their timestamps are also included, along with cropped and aligned faces in each frame, and a variety of participants meta-data. We include results baselines for BAH at frame- and video-level recognition in multi-modal setups, in addition to zero-shot prediction, and for personalization using unsupervised domain adaptation. The limited performance of baseline models highlights the challenges of recognizing A/H in real-world videos. The data, code, and pretrained weights are available.

  • 9 authors
·
May 25

Coronal Abundance Fractionation Linked to Chromospheric Transverse MHD Waves in a Solar Active Region Observed with FISS/GST and EIS/Hinode

Elemental abundances in the solar corona differ from those in the photosphere, with low first ionization potential (FIP) elements being enhanced, a phenomenon known as the FIP effect. This enhancement is attributed to ponderomotive forces linked to magnetohydrodynamic (MHD) waves, particularly incompressible transverse waves. Our study investigates the relationship between coronal abundance fractionation and chromospheric transverse MHD waves by examining the spatial correlation between FIP fractionation and these waves and by analyzing their properties to test the ponderomotive force model. We used H alpha data from the Fast Imaging Solar Spectrograph at the Goode Solar Telescope to detect chromospheric transverse MHD waves and Si{X} (low FIP) and S{X} (high FIP) spectra from Hinode EUV Imaging Spectrometer to determine relative abundances in an active region. Extrapolated linear force free magnetic fields from Solar Dynamics Observatory/Helioseismic and Magnetic Imager magnetograms further linked the observed chromospheric waves with coronal composition. Approximately 400 wave packets were identified and characterized by their period, velocity amplitude, propagation speed, and direction. These incompressible or weakly compressible waves were mainly observed near loop footpoints in the sunspot penumbra and superpenumbral fibrils. Regions of high FIP fractionation coincided with closed magnetic fields where these waves were present, and low-frequency, downward-propagating waves comprised about 43/% of the total. Our results demonstrate a strong correlation between coronal abundance fractionation and chromospheric transverse MHD waves, supporting the view that the FIP effect is driven by the ponderomotive force from these waves.

  • 8 authors
·
Feb 26

MetaFood3D: Large 3D Food Object Dataset with Nutrition Values

Food computing is both important and challenging in computer vision (CV). It significantly contributes to the development of CV algorithms due to its frequent presence in datasets across various applications, ranging from classification and instance segmentation to 3D reconstruction. The polymorphic shapes and textures of food, coupled with high variation in forms and vast multimodal information, including language descriptions and nutritional data, make food computing a complex and demanding task for modern CV algorithms. 3D food modeling is a new frontier for addressing food-related problems, due to its inherent capability to deal with random camera views and its straightforward representation for calculating food portion size. However, the primary hurdle in the development of algorithms for food object analysis is the lack of nutrition values in existing 3D datasets. Moreover, in the broader field of 3D research, there is a critical need for domain-specific test datasets. To bridge the gap between general 3D vision and food computing research, we propose MetaFood3D. This dataset consists of 637 meticulously labeled 3D food objects across 108 categories, featuring detailed nutrition information, weight, and food codes linked to a comprehensive nutrition database. The dataset emphasizes intra-class diversity and includes rich modalities such as textured mesh files, RGB-D videos, and segmentation masks. Experimental results demonstrate our dataset's significant potential for improving algorithm performance, highlight the challenging gap between video captures and 3D scanned data, and show the strength of the MetaFood3D dataset in high-quality data generation, simulation, and augmentation.

  • 13 authors
·
Sep 3, 2024

ETHOS: an Online Hate Speech Detection Dataset

Online hate speech is a recent problem in our society that is rising at a steady pace by leveraging the vulnerabilities of the corresponding regimes that characterise most social media platforms. This phenomenon is primarily fostered by offensive comments, either during user interaction or in the form of a posted multimedia context. Nowadays, giant corporations own platforms where millions of users log in every day, and protection from exposure to similar phenomena appears to be necessary in order to comply with the corresponding legislation and maintain a high level of service quality. A robust and reliable system for detecting and preventing the uploading of relevant content will have a significant impact on our digitally interconnected society. Several aspects of our daily lives are undeniably linked to our social profiles, making us vulnerable to abusive behaviours. As a result, the lack of accurate hate speech detection mechanisms would severely degrade the overall user experience, although its erroneous operation would pose many ethical concerns. In this paper, we present 'ETHOS', a textual dataset with two variants: binary and multi-label, based on YouTube and Reddit comments validated using the Figure-Eight crowdsourcing platform. Furthermore, we present the annotation protocol used to create this dataset: an active sampling procedure for balancing our data in relation to the various aspects defined. Our key assumption is that, even gaining a small amount of labelled data from such a time-consuming process, we can guarantee hate speech occurrences in the examined material.

  • 4 authors
·
Jun 11, 2020

CheXpert Plus: Augmenting a Large Chest X-ray Dataset with Text Radiology Reports, Patient Demographics and Additional Image Formats

Since the release of the original CheXpert paper five years ago, CheXpert has become one of the most widely used and cited clinical AI datasets. The emergence of vision language models has sparked an increase in demands for sharing reports linked to CheXpert images, along with a growing interest among AI fairness researchers in obtaining demographic data. To address this, CheXpert Plus serves as a new collection of radiology data sources, made publicly available to enhance the scaling, performance, robustness, and fairness of models for all subsequent machine learning tasks in the field of radiology. CheXpert Plus is the largest text dataset publicly released in radiology, with a total of 36 million text tokens, including 13 million impression tokens. To the best of our knowledge, it represents the largest text de-identification effort in radiology, with almost 1 million PHI spans anonymized. It is only the second time that a large-scale English paired dataset has been released in radiology, thereby enabling, for the first time, cross-institution training at scale. All reports are paired with high-quality images in DICOM format, along with numerous image and patient metadata covering various clinical and socio-economic groups, as well as many pathology labels and RadGraph annotations. We hope this dataset will boost research for AI models that can further assist radiologists and help improve medical care. Data is available at the following URL: https://stanfordaimi.azurewebsites.net/datasets/5158c524-d3ab-4e02-96e9-6ee9efc110a1 Models are available at the following URL: https://github.com/Stanford-AIMI/chexpert-plus

  • 9 authors
·
May 29, 2024

The Impacts of Data, Ordering, and Intrinsic Dimensionality on Recall in Hierarchical Navigable Small Worlds

Vector search systems, pivotal in AI applications, often rely on the Hierarchical Navigable Small Worlds (HNSW) algorithm. However, the behaviour of HNSW under real-world scenarios using vectors generated with deep learning models remains under-explored. Existing Approximate Nearest Neighbours (ANN) benchmarks and research typically has an over-reliance on simplistic datasets like MNIST or SIFT1M and fail to reflect the complexity of current use-cases. Our investigation focuses on HNSW's efficacy across a spectrum of datasets, including synthetic vectors tailored to mimic specific intrinsic dimensionalities, widely-used retrieval benchmarks with popular embedding models, and proprietary e-commerce image data with CLIP models. We survey the most popular HNSW vector databases and collate their default parameters to provide a realistic fixed parameterisation for the duration of the paper. We discover that the recall of approximate HNSW search, in comparison to exact K Nearest Neighbours (KNN) search, is linked to the vector space's intrinsic dimensionality and significantly influenced by the data insertion sequence. Our methodology highlights how insertion order, informed by measurable properties such as the pointwise Local Intrinsic Dimensionality (LID) or known categories, can shift recall by up to 12 percentage points. We also observe that running popular benchmark datasets with HNSW instead of KNN can shift rankings by up to three positions for some models. This work underscores the need for more nuanced benchmarks and design considerations in developing robust vector search systems using approximate vector search algorithms. This study presents a number of scenarios with varying real world applicability which aim to better increase understanding and future development of ANN algorithms and embedding

  • 2 authors
·
May 28, 2024

AVA: A Video Dataset of Spatio-temporally Localized Atomic Visual Actions

This paper introduces a video dataset of spatio-temporally localized Atomic Visual Actions (AVA). The AVA dataset densely annotates 80 atomic visual actions in 430 15-minute video clips, where actions are localized in space and time, resulting in 1.58M action labels with multiple labels per person occurring frequently. The key characteristics of our dataset are: (1) the definition of atomic visual actions, rather than composite actions; (2) precise spatio-temporal annotations with possibly multiple annotations for each person; (3) exhaustive annotation of these atomic actions over 15-minute video clips; (4) people temporally linked across consecutive segments; and (5) using movies to gather a varied set of action representations. This departs from existing datasets for spatio-temporal action recognition, which typically provide sparse annotations for composite actions in short video clips. We will release the dataset publicly. AVA, with its realistic scene and action complexity, exposes the intrinsic difficulty of action recognition. To benchmark this, we present a novel approach for action localization that builds upon the current state-of-the-art methods, and demonstrates better performance on JHMDB and UCF101-24 categories. While setting a new state of the art on existing datasets, the overall results on AVA are low at 15.6% mAP, underscoring the need for developing new approaches for video understanding.

  • 12 authors
·
May 23, 2017

RadGenome-Chest CT: A Grounded Vision-Language Dataset for Chest CT Analysis

Developing generalist foundation model has recently attracted tremendous attention among researchers in the field of AI for Medicine (AI4Medicine). A pivotal insight in developing these models is their reliance on dataset scaling, which emphasizes the requirements on developing open-source medical image datasets that incorporate diverse supervision signals across various imaging modalities. In this paper, we introduce RadGenome-Chest CT, a comprehensive, large-scale, region-guided 3D chest CT interpretation dataset based on CT-RATE. Specifically, we leverage the latest powerful universal segmentation and large language models, to extend the original datasets (over 25,692 non-contrast 3D chest CT volume and reports from 20,000 patients) from the following aspects: (i) organ-level segmentation masks covering 197 categories, which provide intermediate reasoning visual clues for interpretation; (ii) 665 K multi-granularity grounded reports, where each sentence of the report is linked to the corresponding anatomical region of CT volume in the form of a segmentation mask; (iii) 1.3 M grounded VQA pairs, where questions and answers are all linked with reference segmentation masks, enabling models to associate visual evidence with textual explanations. All grounded reports and VQA pairs in the validation set have gone through manual verification to ensure dataset quality. We believe that RadGenome-Chest CT can significantly advance the development of multimodal medical foundation models, by training to generate texts based on given segmentation regions, which is unattainable with previous relevant datasets. We will release all segmentation masks, grounded reports, and VQA pairs to facilitate further research and development in this field.

  • 7 authors
·
Apr 25, 2024

MuMiN: A Large-Scale Multilingual Multimodal Fact-Checked Misinformation Social Network Dataset

Misinformation is becoming increasingly prevalent on social media and in news articles. It has become so widespread that we require algorithmic assistance utilising machine learning to detect such content. Training these machine learning models require datasets of sufficient scale, diversity and quality. However, datasets in the field of automatic misinformation detection are predominantly monolingual, include a limited amount of modalities and are not of sufficient scale and quality. Addressing this, we develop a data collection and linking system (MuMiN-trawl), to build a public misinformation graph dataset (MuMiN), containing rich social media data (tweets, replies, users, images, articles, hashtags) spanning 21 million tweets belonging to 26 thousand Twitter threads, each of which have been semantically linked to 13 thousand fact-checked claims across dozens of topics, events and domains, in 41 different languages, spanning more than a decade. The dataset is made available as a heterogeneous graph via a Python package (mumin). We provide baseline results for two node classification tasks related to the veracity of a claim involving social media, and demonstrate that these are challenging tasks, with the highest macro-average F1-score being 62.55% and 61.45% for the two tasks, respectively. The MuMiN ecosystem is available at https://mumin-dataset.github.io/, including the data, documentation, tutorials and leaderboards.

  • 2 authors
·
Feb 23, 2022

MultiPriv: Benchmarking Individual-Level Privacy Reasoning in Vision-Language Models

Modern Vision-Language Models (VLMs) demonstrate sophisticated reasoning, escalating privacy risks beyond simple attribute perception to individual-level linkage. Current privacy benchmarks are structurally insufficient for this new threat, as they primarily evaluate privacy perception while failing to address the more critical risk of privacy reasoning: a VLM's ability to infer and link distributed information to construct individual profiles. To address this critical gap, we propose MultiPriv, the first benchmark designed to systematically evaluate individual-level privacy reasoning in VLMs. We introduce the Privacy Perception and Reasoning (PPR) framework and construct a novel, bilingual multimodal dataset to support it. The dataset uniquely features a core component of synthetic individual profiles where identifiers (e.g., faces, names) are meticulously linked to sensitive attributes. This design enables nine challenging tasks evaluating the full PPR spectrum, from attribute detection to cross-image re-identification and chained inference. We conduct a large-scale evaluation of over 50 foundational and commercial VLMs. Our analysis reveals: (1) Many VLMs possess significant, unmeasured reasoning-based privacy risks. (2) Perception-level metrics are poor predictors of these reasoning risks, revealing a critical evaluation gap. (3) Existing safety alignments are inconsistent and ineffective against such reasoning-based attacks. MultiPriv exposes systemic vulnerabilities and provides the necessary framework for developing robust, privacy-preserving VLMs.

  • 8 authors
·
Nov 20

Self-supervised Learning on Graphs: Deep Insights and New Direction

The success of deep learning notoriously requires larger amounts of costly annotated data. This has led to the development of self-supervised learning (SSL) that aims to alleviate this limitation by creating domain specific pretext tasks on unlabeled data. Simultaneously, there are increasing interests in generalizing deep learning to the graph domain in the form of graph neural networks (GNNs). GNNs can naturally utilize unlabeled nodes through the simple neighborhood aggregation that is unable to thoroughly make use of unlabeled nodes. Thus, we seek to harness SSL for GNNs to fully exploit the unlabeled data. Different from data instances in the image and text domains, nodes in graphs present unique structure information and they are inherently linked indicating not independent and identically distributed (or i.i.d.). Such complexity is a double-edged sword for SSL on graphs. On the one hand, it determines that it is challenging to adopt solutions from the image and text domains to graphs and dedicated efforts are desired. On the other hand, it provides rich information that enables us to build SSL from a variety of perspectives. Thus, in this paper, we first deepen our understandings on when, why, and which strategies of SSL work with GNNs by empirically studying numerous basic SSL pretext tasks on graphs. Inspired by deep insights from the empirical studies, we propose a new direction SelfTask to build advanced pretext tasks that are able to achieve state-of-the-art performance on various real-world datasets. The specific experimental settings to reproduce our results can be found in https://github.com/ChandlerBang/SelfTask-GNN.

  • 7 authors
·
Jun 17, 2020

RadGraph: Extracting Clinical Entities and Relations from Radiology Reports

Extracting structured clinical information from free-text radiology reports can enable the use of radiology report information for a variety of critical healthcare applications. In our work, we present RadGraph, a dataset of entities and relations in full-text chest X-ray radiology reports based on a novel information extraction schema we designed to structure radiology reports. We release a development dataset, which contains board-certified radiologist annotations for 500 radiology reports from the MIMIC-CXR dataset (14,579 entities and 10,889 relations), and a test dataset, which contains two independent sets of board-certified radiologist annotations for 100 radiology reports split equally across the MIMIC-CXR and CheXpert datasets. Using these datasets, we train and test a deep learning model, RadGraph Benchmark, that achieves a micro F1 of 0.82 and 0.73 on relation extraction on the MIMIC-CXR and CheXpert test sets respectively. Additionally, we release an inference dataset, which contains annotations automatically generated by RadGraph Benchmark across 220,763 MIMIC-CXR reports (around 6 million entities and 4 million relations) and 500 CheXpert reports (13,783 entities and 9,908 relations) with mappings to associated chest radiographs. Our freely available dataset can facilitate a wide range of research in medical natural language processing, as well as computer vision and multi-modal learning when linked to chest radiographs.

  • 12 authors
·
Jun 28, 2021

The PRISM Alignment Project: What Participatory, Representative and Individualised Human Feedback Reveals About the Subjective and Multicultural Alignment of Large Language Models

Human feedback plays a central role in the alignment of Large Language Models (LLMs). However, open questions remain about the methods (how), domains (where), people (who) and objectives (to what end) of human feedback collection. To navigate these questions, we introduce PRISM, a new dataset which maps the sociodemographics and stated preferences of 1,500 diverse participants from 75 countries, to their contextual preferences and fine-grained feedback in 8,011 live conversations with 21 LLMs. PRISM contributes (i) wide geographic and demographic participation in human feedback data; (ii) two census-representative samples for understanding collective welfare (UK and US); and (iii) individualised feedback where every rating is linked to a detailed participant profile, thus permitting exploration of personalisation and attribution of sample artefacts. We focus on collecting conversations that centre subjective and multicultural perspectives on value-laden and controversial topics, where we expect the most interpersonal and cross-cultural disagreement. We demonstrate the usefulness of PRISM via three case studies of dialogue diversity, preference diversity, and welfare outcomes, showing that it matters which humans set alignment norms. As well as offering a rich community resource, we advocate for broader participation in AI development and a more inclusive approach to technology design.

  • 12 authors
·
Apr 24, 2024

Platonic Representations for Poverty Mapping: Unified Vision-Language Codes or Agent-Induced Novelty?

We investigate whether socio-economic indicators like household wealth leave recoverable imprints in satellite imagery (capturing physical features) and Internet-sourced text (reflecting historical/economic narratives). Using Demographic and Health Survey (DHS) data from African neighborhoods, we pair Landsat images with LLM-generated textual descriptions conditioned on location/year and text retrieved by an AI search agent from web sources. We develop a multimodal framework predicting household wealth (International Wealth Index) through five pipelines: (i) vision model on satellite images, (ii) LLM using only location/year, (iii) AI agent searching/synthesizing web text, (iv) joint image-text encoder, (v) ensemble of all signals. Our framework yields three contributions. First, fusing vision and agent/LLM text outperforms vision-only baselines in wealth prediction (e.g., R-squared of 0.77 vs. 0.63 on out-of-sample splits), with LLM-internal knowledge proving more effective than agent-retrieved text, improving robustness to out-of-country and out-of-time generalization. Second, we find partial representational convergence: fused embeddings from vision/language modalities correlate moderately (median cosine similarity of 0.60 after alignment), suggesting a shared latent code of material well-being while retaining complementary details, consistent with the Platonic Representation Hypothesis. Although LLM-only text outperforms agent-retrieved data, challenging our Agent-Induced Novelty Hypothesis, modest gains from combining agent data in some splits weakly support the notion that agent-gathered information introduces unique representational structures not fully captured by static LLM knowledge. Third, we release a large-scale multimodal dataset comprising more than 60,000 DHS clusters linked to satellite images, LLM-generated descriptions, and agent-retrieved texts.

Alpamayo-R1: Bridging Reasoning and Action Prediction for Generalizable Autonomous Driving in the Long Tail

End-to-end architectures trained via imitation learning have advanced autonomous driving by scaling model size and data, yet performance remains brittle in safety-critical long-tail scenarios where supervision is sparse and causal understanding is limited. To address this, we introduce Alpamayo-R1 (AR1), a vision-language-action model (VLA) that integrates Chain of Causation reasoning with trajectory planning to enhance decision-making in complex driving scenarios. Our approach features three key innovations: (1) the Chain of Causation (CoC) dataset, built through a hybrid auto-labeling and human-in-the-loop pipeline producing decision-grounded, causally linked reasoning traces aligned with driving behaviors; (2) a modular VLA architecture combining Cosmos-Reason, a Vision-Language Model pre-trained for Physical AI applications, with a diffusion-based trajectory decoder that generates dynamically feasible plans in real time; (3) a multi-stage training strategy using supervised fine-tuning to elicit reasoning and reinforcement learning (RL) to optimize reasoning quality via large reasoning model feedback and enforce reasoning-action consistency. Evaluation shows AR1 achieves up to a 12% improvement in planning accuracy on challenging cases compared to a trajectory-only baseline, with a 35% reduction in off-road rate and 25% reduction in close encounter rate in closed-loop simulation. RL post-training improves reasoning quality by 45% as measured by a large reasoning model critic and reasoning-action consistency by 37%. Model scaling from 0.5B to 7B parameters shows consistent improvements. On-vehicle road tests confirm real-time performance (99 ms latency) and successful urban deployment. By bridging interpretable reasoning with precise control, AR1 demonstrates a practical path towards Level 4 autonomous driving. We plan to release AR1 models and a subset of the CoC in a future update.

  • 43 authors
·
Oct 29

Transformers for molecular property prediction: Domain adaptation efficiently improves performance

Most of the current transformer-based chemical language models are pre-trained on millions to billions of molecules. However, the improvement from such scaling in dataset size is not confidently linked to improved molecular property prediction. The aim of this study is to investigate and overcome some of the limitations of transformer models in predicting molecular properties. Specifically, we examine the impact of pre-training dataset size and diversity on the performance of transformer models and investigate the use of domain adaptation as a technique for improving model performance. First, our findings indicate that increasing pretraining dataset size beyond 400K molecules from the GuacaMol dataset does not result in a significant improvement on four ADME endpoints, namely, solubility, permeability, microsomal stability, and plasma protein binding. Second, our results demonstrate that using domain adaptation by further training the transformer model on a small set of domain-relevant molecules, i.e., a few hundred to a few thousand, using multi-task regression of physicochemical properties was sufficient to significantly improve performance for three out of the four investigated ADME endpoints (P-value < 0.001). Finally, we observe that a model pre-trained on 400K molecules and domain adopted on a few hundred/thousand molecules performs similarly (P-value > 0.05) to more complicated transformer models like MolBERT(pre-trained on 1.3M molecules) and MolFormer (pre-trained on 100M molecules). A comparison to a random forest model trained on basic physicochemical properties showed similar performance to the examined transformer models. We believe that current transformer models can be improved through further systematic analysis of pre-training and downstream data, pre-training objectives, and scaling laws, ultimately leading to better and more helpful models.

  • 6 authors
·
Mar 5

Jumpstarting Surgical Computer Vision

Purpose: General consensus amongst researchers and industry points to a lack of large, representative annotated datasets as the biggest obstacle to progress in the field of surgical data science. Self-supervised learning represents a solution to part of this problem, removing the reliance on annotations. However, the robustness of current self-supervised learning methods to domain shifts remains unclear, limiting our understanding of its utility for leveraging diverse sources of surgical data. Methods: In this work, we employ self-supervised learning to flexibly leverage diverse surgical datasets, thereby learning taskagnostic representations that can be used for various surgical downstream tasks. Based on this approach, to elucidate the impact of pre-training on downstream task performance, we explore 22 different pre-training dataset combinations by modulating three variables: source hospital, type of surgical procedure, and pre-training scale (number of videos). We then finetune the resulting model initializations on three diverse downstream tasks: namely, phase recognition and critical view of safety in laparoscopic cholecystectomy and phase recognition in laparoscopic hysterectomy. Results: Controlled experimentation highlights sizable boosts in performance across various tasks, datasets, and labeling budgets. However, this performance is intricately linked to the composition of the pre-training dataset, robustly proven through several study stages. Conclusion: The composition of pre-training datasets can severely affect the effectiveness of SSL methods for various downstream tasks and should critically inform future data collection efforts to scale the application of SSL methodologies. Keywords: Self-Supervised Learning, Transfer Learning, Surgical Computer Vision, Endoscopic Videos, Critical View of Safety, Phase Recognition

  • 6 authors
·
Dec 10, 2023

Educating LLMs like Human Students: Structure-aware Injection of Domain Knowledge

This paper presents a pioneering methodology, termed StructTuning, to efficiently transform foundation Large Language Models (LLMs) into domain specialists. It significantly minimizes the training corpus requirement to a mere 0.3% while achieving an impressive 50% of traditional knowledge injection performance. Our method is inspired by the educational processes for human students, particularly how structured domain knowledge from textbooks is absorbed and then applied to tackle real-world challenges through specific exercises. Based on this, we propose a novel two-stage knowledge injection strategy: Structure-aware Continual Pre-Training (SCPT) and Structure-aware Supervised Fine-Tuning (SSFT). In the SCPT phase, we organize the training data into an auto-generated taxonomy of domain knowledge, enabling LLMs to effectively memorize textual segments linked to specific expertise within the taxonomy's architecture. Subsequently, in the SSFT phase, we explicitly prompt models to reveal the underlying knowledge structure in their outputs, leveraging this structured domain insight to address practical problems adeptly. Our ultimate method has undergone extensive evaluations across model architectures and scales, using closed-book question-answering tasks on LongBench and MMedBench datasets. Remarkably, our method matches 50% of the improvement displayed by the state-of-the-art MMedLM2 on MMedBench, but with only 0.3% quantity of the training corpus. This breakthrough showcases the potential to scale up our StructTuning for stronger domain-specific LLMs. Code will be made public soon.

  • 8 authors
·
Jul 23, 2024

Empirical Analysis of the Hessian of Over-Parametrized Neural Networks

We study the properties of common loss surfaces through their Hessian matrix. In particular, in the context of deep learning, we empirically show that the spectrum of the Hessian is composed of two parts: (1) the bulk centered near zero, (2) and outliers away from the bulk. We present numerical evidence and mathematical justifications to the following conjectures laid out by Sagun et al. (2016): Fixing data, increasing the number of parameters merely scales the bulk of the spectrum; fixing the dimension and changing the data (for instance adding more clusters or making the data less separable) only affects the outliers. We believe that our observations have striking implications for non-convex optimization in high dimensions. First, the flatness of such landscapes (which can be measured by the singularity of the Hessian) implies that classical notions of basins of attraction may be quite misleading. And that the discussion of wide/narrow basins may be in need of a new perspective around over-parametrization and redundancy that are able to create large connected components at the bottom of the landscape. Second, the dependence of small number of large eigenvalues to the data distribution can be linked to the spectrum of the covariance matrix of gradients of model outputs. With this in mind, we may reevaluate the connections within the data-architecture-algorithm framework of a model, hoping that it would shed light into the geometry of high-dimensional and non-convex spaces in modern applications. In particular, we present a case that links the two observations: small and large batch gradient descent appear to converge to different basins of attraction but we show that they are in fact connected through their flat region and so belong to the same basin.

  • 5 authors
·
Jun 14, 2017

What's documented in AI? Systematic Analysis of 32K AI Model Cards

The rapid proliferation of AI models has underscored the importance of thorough documentation, as it enables users to understand, trust, and effectively utilize these models in various applications. Although developers are encouraged to produce model cards, it's not clear how much information or what information these cards contain. In this study, we conduct a comprehensive analysis of 32,111 AI model documentations on Hugging Face, a leading platform for distributing and deploying AI models. Our investigation sheds light on the prevailing model card documentation practices. Most of the AI models with substantial downloads provide model cards, though the cards have uneven informativeness. We find that sections addressing environmental impact, limitations, and evaluation exhibit the lowest filled-out rates, while the training section is the most consistently filled-out. We analyze the content of each section to characterize practitioners' priorities. Interestingly, there are substantial discussions of data, sometimes with equal or even greater emphasis than the model itself. To evaluate the impact of model cards, we conducted an intervention study by adding detailed model cards to 42 popular models which had no or sparse model cards previously. We find that adding model cards is moderately correlated with an increase weekly download rates. Our study opens up a new perspective for analyzing community norms and practices for model documentation through large-scale data science and linguistics analysis.

  • 8 authors
·
Feb 7, 2024

Towards Foundational Models for Dynamical System Reconstruction: Hierarchical Meta-Learning via Mixture of Experts

As foundational models reshape scientific discovery, a bottleneck persists in dynamical system reconstruction (DSR): the ability to learn across system hierarchies. Many meta-learning approaches have been applied successfully to single systems, but falter when confronted with sparse, loosely related datasets requiring multiple hierarchies to be learned. Mixture of Experts (MoE) offers a natural paradigm to address these challenges. Despite their potential, we demonstrate that naive MoEs are inadequate for the nuanced demands of hierarchical DSR, largely due to their gradient descent-based gating update mechanism which leads to slow updates and conflicted routing during training. To overcome this limitation, we introduce MixER: Mixture of Expert Reconstructors, a novel sparse top-1 MoE layer employing a custom gating update algorithm based on K-means and least squares. Extensive experiments validate MixER's capabilities, demonstrating efficient training and scalability to systems of up to ten parametric ordinary differential equations. However, our layer underperforms state-of-the-art meta-learners in high-data regimes, particularly when each expert is constrained to process only a fraction of a dataset composed of highly related data points. Further analysis with synthetic and neuroscientific time series suggests that the quality of the contextual representations generated by MixER is closely linked to the presence of hierarchical structure in the data.

  • 5 authors
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Feb 7