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Oct 30

HART: Human Aligned Reconstruction Transformer

We introduce HART, a unified framework for sparse-view human reconstruction. Given a small set of uncalibrated RGB images of a person as input, it outputs a watertight clothed mesh, the aligned SMPL-X body mesh, and a Gaussian-splat representation for photorealistic novel-view rendering. Prior methods for clothed human reconstruction either optimize parametric templates, which overlook loose garments and human-object interactions, or train implicit functions under simplified camera assumptions, limiting applicability in real scenes. In contrast, HART predicts per-pixel 3D point maps, normals, and body correspondences, and employs an occlusion-aware Poisson reconstruction to recover complete geometry, even in self-occluded regions. These predictions also align with a parametric SMPL-X body model, ensuring that reconstructed geometry remains consistent with human structure while capturing loose clothing and interactions. These human-aligned meshes initialize Gaussian splats to further enable sparse-view rendering. While trained on only 2.3K synthetic scans, HART achieves state-of-the-art results: Chamfer Distance improves by 18-23 percent for clothed-mesh reconstruction, PA-V2V drops by 6-27 percent for SMPL-X estimation, LPIPS decreases by 15-27 percent for novel-view synthesis on a wide range of datasets. These results suggest that feed-forward transformers can serve as a scalable model for robust human reconstruction in real-world settings. Code and models will be released.

  • 6 authors
·
Sep 30, 2025

Precise description of spontaneous fission half-lives of Rutherfordium isotopes within the relativistic Hartree-Bogoliubov theory

I investigate the spontaneous-fission (SF) half-lives of ^{254,256}Rf within the multidimensionally constrained relativistic Hartree-Bogoliubov (MDC-RHB) model combined with the local quasiparticle random-phase approximation (LQRPA) method. The collective inertia is evaluated using the finite-amplitude method (FAM), which enables a fully self-consistent treatment of dynamical residual effects beyond the conventional cranking approximation. The effective collective potential is constructed by subtracting both the vibrational zero-point energy and rotational energy correction from the deformation energy surface. The SF half-lives are evaluated within the Wentzel-Kramers-Brillouin (WKB) approximation. Compared with the nonperturbative and perturbative cranking approximation, the FAM-LQRPA collective inertia is significantly enhanced, especially around the ground-state minimum, due to the dynamical residual interaction included in the QRPA. As a consequence, the predicted SF half-lives increase by several orders of magnitude and become consistent with experimental data. The calculated SF half-lives are 5.65 μs for ^{254}Rf and 0.95 ms for ^{256}Rf, both within approximately two orders of magnitude of the corresponding experimental values. These results indicate that a self-consistent treatment of dynamical residual effects and beyond mean-field correlations is crucial for quantitative microscopic descriptions of SF within covariant density functional theory.

  • 1 authors
·
Oct 1

MRSegmentator: Robust Multi-Modality Segmentation of 40 Classes in MRI and CT Sequences

Purpose: To introduce a deep learning model capable of multi-organ segmentation in MRI scans, offering a solution to the current limitations in MRI analysis due to challenges in resolution, standardized intensity values, and variability in sequences. Materials and Methods: he model was trained on 1,200 manually annotated MRI scans from the UK Biobank, 221 in-house MRI scans and 1228 CT scans, leveraging cross-modality transfer learning from CT segmentation models. A human-in-the-loop annotation workflow was employed to efficiently create high-quality segmentations. The model's performance was evaluated on NAKO and the AMOS22 dataset containing 600 and 60 MRI examinations. Dice Similarity Coefficient (DSC) and Hausdorff Distance (HD) was used to assess segmentation accuracy. The model will be open sourced. Results: The model showcased high accuracy in segmenting well-defined organs, achieving Dice Similarity Coefficient (DSC) scores of 0.97 for the right and left lungs, and 0.95 for the heart. It also demonstrated robustness in organs like the liver (DSC: 0.96) and kidneys (DSC: 0.95 left, 0.95 right), which present more variability. However, segmentation of smaller and complex structures such as the portal and splenic veins (DSC: 0.54) and adrenal glands (DSC: 0.65 left, 0.61 right) revealed the need for further model optimization. Conclusion: The proposed model is a robust, tool for accurate segmentation of 40 anatomical structures in MRI and CT images. By leveraging cross-modality learning and interactive annotation, the model achieves strong performance and generalizability across diverse datasets, making it a valuable resource for researchers and clinicians. It is open source and can be downloaded from https://github.com/hhaentze/MRSegmentator.

  • 11 authors
·
May 10, 2024

Deep Reinforcement learning for real autonomous mobile robot navigation in indoor environments

Deep Reinforcement Learning has been successfully applied in various computer games [8]. However, it is still rarely used in real-world applications, especially for the navigation and continuous control of real mobile robots [13]. Previous approaches lack safety and robustness and/or need a structured environment. In this paper we present our proof of concept for autonomous self-learning robot navigation in an unknown environment for a real robot without a map or planner. The input for the robot is only the fused data from a 2D laser scanner and a RGB-D camera as well as the orientation to the goal. The map of the environment is unknown. The output actions of an Asynchronous Advantage Actor-Critic network (GA3C) are the linear and angular velocities for the robot. The navigator/controller network is pretrained in a high-speed, parallel, and self-implemented simulation environment to speed up the learning process and then deployed to the real robot. To avoid overfitting, we train relatively small networks, and we add random Gaussian noise to the input laser data. The sensor data fusion with the RGB-D camera allows the robot to navigate in real environments with real 3D obstacle avoidance and without the need to fit the environment to the sensory capabilities of the robot. To further increase the robustness, we train on environments of varying difficulties and run 32 training instances simultaneously. Video: supplementary File / YouTube, Code: GitHub

  • 6 authors
·
May 28, 2020

Evolutionary Informed Translation from Protein to Nucleic Acid Sequence

The choice of nucleic acid sequence for a given protein strongly impacts function and is species-specific. Current protein-to-nucleic-acid translation models treat sequences in isolation, often over-favoring frequently used codons. To generate more natural nucleic acid sequences, we introduce PINATA (Phylogenetically Informed protein to Nucleic Acid Translation with sequence Alignment), a model that leverages sequences from related species encoded in multiple sequence alignments (MSAs) to guide prediction. Our architecture leverages evolutionary context and learns species-and protein specific context to make biologically-informed predictions. Evaluated across 61,934 gene trees and 882 species, PINATA generates sequences that mirror the naturally-occurring sequence substantially better than existing language models. PINATA leverages MSA data to improve exact native codon recovery by 17.95 percentage points over existing language models, effectively preserves natural rare-codon nuances, and more closely matches native sequence properties. PINATA maintains strong predictive performance even with limited evolutionary data. While previous methods largely treated sequences from different species in isolation, our method leverages the evolutionary relationships between nucleic acids and proteins across species to create a more biologically-informed translation. We demonstrate that leveraging rich evolutionary data through an biologically-designed method strongly aids in translating protein sequences to nucleic acid sequences across species. We will make data and code publicly available upon publication.

  • 4 authors
·
Oct 14

ToxiGen: A Large-Scale Machine-Generated Dataset for Adversarial and Implicit Hate Speech Detection

Toxic language detection systems often falsely flag text that contains minority group mentions as toxic, as those groups are often the targets of online hate. Such over-reliance on spurious correlations also causes systems to struggle with detecting implicitly toxic language. To help mitigate these issues, we create ToxiGen, a new large-scale and machine-generated dataset of 274k toxic and benign statements about 13 minority groups. We develop a demonstration-based prompting framework and an adversarial classifier-in-the-loop decoding method to generate subtly toxic and benign text with a massive pretrained language model. Controlling machine generation in this way allows ToxiGen to cover implicitly toxic text at a larger scale, and about more demographic groups, than previous resources of human-written text. We conduct a human evaluation on a challenging subset of ToxiGen and find that annotators struggle to distinguish machine-generated text from human-written language. We also find that 94.5% of toxic examples are labeled as hate speech by human annotators. Using three publicly-available datasets, we show that finetuning a toxicity classifier on our data improves its performance on human-written data substantially. We also demonstrate that ToxiGen can be used to fight machine-generated toxicity as finetuning improves the classifier significantly on our evaluation subset. Our code and data can be found at https://github.com/microsoft/ToxiGen.

  • 6 authors
·
Mar 17, 2022

Answering Unseen Questions With Smaller Language Models Using Rationale Generation and Dense Retrieval

When provided with sufficient explanatory context, smaller Language Models have been shown to exhibit strong reasoning ability on challenging short-answer question-answering tasks where the questions are unseen in training. We evaluate two methods for further improvement in this setting. Both methods focus on combining rationales generated by a larger Language Model with longer contexts created from a multi-hop dense retrieval system. The first method (RR) involves training a Rationale Ranking model to score both generated rationales and retrieved contexts with respect to relevance and truthfulness. We then use the scores to derive combined contexts from both knowledge sources using a number of combinatory strategies. For the second method (RATD) we utilise retrieval-augmented training datasets developed by Hartill et al. 2023 to train a smaller Reasoning model such that it becomes proficient at utilising relevant information from longer text sequences that may be only partially evidential and frequently contain many irrelevant sentences. We find that both methods significantly improve results. Our single best Reasoning model materially improves upon strong comparable prior baselines for unseen evaluation datasets (StrategyQA 58.9 rightarrow 61.7 acc., CommonsenseQA 63.6 rightarrow 72.7 acc., ARC-DA 31.6 rightarrow 52.1 F1, IIRC 25.5 rightarrow 27.3 F1) and a version utilising our prior knowledge of each type of question in selecting a context combination strategy does even better. Our proposed models also generally outperform direct prompts against much larger models (BLOOM 175B and StableVicuna 13B) in both few-shot chain-of-thought and standard few-shot settings.

  • 4 authors
·
Aug 9, 2023

ClusterNet: A Perception-Based Clustering Model for Scattered Data

Visualizations for scattered data are used to make users understand certain attributes of their data by solving different tasks, e.g. correlation estimation, outlier detection, cluster separation. In this paper, we focus on the later task, and develop a technique that is aligned to human perception, that can be used to understand how human subjects perceive clusterings in scattered data and possibly optimize for better understanding. Cluster separation in scatterplots is a task that is typically tackled by widely used clustering techniques, such as for instance k-means or DBSCAN. However, as these algorithms are based on non-perceptual metrics, we can show in our experiments, that their output do not reflect human cluster perception. We propose a learning strategy which directly operates on scattered data. To learn perceptual cluster separation on this data, we crowdsourced a large scale dataset, consisting of 7,320 point-wise cluster affiliations for bivariate data, which has been labeled by 384 human crowd workers. Based on this data, we were able to train ClusterNet, a point-based deep learning model, trained to reflect human perception of cluster separability. In order to train ClusterNet on human annotated data, we use a PointNet++ architecture enabling inference on point clouds directly. In this work, we provide details on how we collected our dataset, report statistics of the resulting annotations, and investigate perceptual agreement of cluster separation for real-world data. We further report the training and evaluation protocol of ClusterNet and introduce a novel metric, that measures the accuracy between a clustering technique and a group of human annotators. Finally, we compare our approach against existing state-of-the-art clustering techniques and can show, that ClusterNet is able to generalize to unseen and out of scope data.

  • 5 authors
·
Apr 27, 2023

The political ideology of conversational AI: Converging evidence on ChatGPT's pro-environmental, left-libertarian orientation

Conversational artificial intelligence (AI) disrupts how humans interact with technology. Recently, OpenAI introduced ChatGPT, a state-of-the-art dialogue model that can converse with its human counterparts with unprecedented capabilities. ChatGPT has witnessed tremendous attention from the media, academia, industry, and the general public, attracting more than a million users within days of its release. However, its explosive adoption for information search and as an automated decision aid underscores the importance to understand its limitations and biases. This paper focuses on one of democratic society's most important decision-making processes: political elections. Prompting ChatGPT with 630 political statements from two leading voting advice applications and the nation-agnostic political compass test in three pre-registered experiments, we uncover ChatGPT's pro-environmental, left-libertarian ideology. For example, ChatGPT would impose taxes on flights, restrict rent increases, and legalize abortion. In the 2021 elections, it would have voted most likely for the Greens both in Germany (B\"undnis 90/Die Gr\"unen) and in the Netherlands (GroenLinks). Our findings are robust when negating the prompts, reversing the order of the statements, varying prompt formality, and across languages (English, German, Dutch, and Spanish). We conclude by discussing the implications of politically biased conversational AI on society.

  • 3 authors
·
Jan 5, 2023

SparseJEPA: Sparse Representation Learning of Joint Embedding Predictive Architectures

Joint Embedding Predictive Architectures (JEPA) have emerged as a powerful framework for learning general-purpose representations. However, these models often lack interpretability and suffer from inefficiencies due to dense embedding representations. We propose SparseJEPA, an extension that integrates sparse representation learning into the JEPA framework to enhance the quality of learned representations. SparseJEPA employs a penalty method that encourages latent space variables to be shared among data features with strong semantic relationships, while maintaining predictive performance. We demonstrate the effectiveness of SparseJEPA by training on the CIFAR-100 dataset and pre-training a lightweight Vision Transformer. The improved embeddings are utilized in linear-probe transfer learning for both image classification and low-level tasks, showcasing the architecture's versatility across different transfer tasks. Furthermore, we provide a theoretical proof that demonstrates that the grouping mechanism enhances representation quality. This was done by displaying that grouping reduces Multiinformation among latent-variables, including proofing the Data Processing Inequality for Multiinformation. Our results indicate that incorporating sparsity not only refines the latent space but also facilitates the learning of more meaningful and interpretable representations. In further work, hope to further extend this method by finding new ways to leverage the grouping mechanism through object-centric representation learning.

  • 2 authors
·
Apr 21, 2025

SPARCL: Spectral Partitioned Analytic Continual Learning

Analytic continual learning has emerged as a strong exemplar-free alternative to gradient-based class-incremental learning because it replaces iterative optimization with closed-form ridge updates. Yet the usual forgetting narrative, centered on stochastic gradient overwriting, does not explain why analytic methods still drift on old classes despite exact recursive solvers. We identify the culprit as spectral interference: the joint ridge classifier for all tasks shares the inverse autocorrelation operator (R+λI)^{-1}, so incoming task samples that load onto old dominant eigendirections dilute the spectrum and perturb old-class logits even when old labels are never revisited. Based on this view, we propose SPARCL, a spectral partitioned analytic continual learner that decomposes the running autocorrelation into a high-energy core and a residual complement, freezes old-class classifier components in the core subspace, and updates only the residual block through recursive least squares with an optional residual random-projection expansion. This yields a simple closed-form update with a provable invariance guarantee for the core contribution of old logits. Across CIFAR-100, CUB-200, ImageNet-R, and ImageNet-A under a frozen ViT-B/16 protocol, SPARCL closes most of the gap from classical analytic learners to strong representation matchers, while remaining complementary to sparse feature-decorrelation approaches such as Fly-CL.

  • 5 authors
·
Aug 20

Kronecker Delta Rule for Long Context Linear Attention

We propose KronLSTM, a linear attention architecture based on the Kronecker Delta Rule, a novel update rule for associative matrix memories. KronLSTM extends the xLSTM family with a memory-revision mechanism that corrects targeted associations while modifying the memory only along a single direction in matrix space. This minimally invasive memory revision reduces interference with previously stored information compared with delta-rule updates, making it particularly well suited for long-context language modeling. The resulting memory dynamics can be mathematically described as a Markov chain that converges to a steady-state distribution, while the expected norm of the memory matrix remains uniformly bounded throughout the entire input sequence. Hence, KronLSTM ensures stable memory dynamics without requiring additional normalization and stabilization mechanisms for the memory state. Experiments show that KronLSTM is competitive with, and often outperforms, existing linear attention architectures, including models of the (Gated) DeltaNet family, with particularly strong performance on long context benchmarks. These results establish the Kronecker Delta Rule as an effective and analytically tractable foundation for stable associative memory in recurrent linear attention architectures. Our code (https://github.com/NX-AI/KronLSTM) and models (https://huggingface.co/collections/NX-AI/kronlstm) are open-source.

NX-AI NX-AI
·
Oct 18 2

Galaxy Zoo: comparing the demographics of spiral arm number and a new method for correcting redshift bias

The majority of galaxies in the local Universe exhibit spiral structure with a variety of forms. Many galaxies possess two prominent spiral arms, some have more, while others display a many-armed flocculent appearance. Spiral arms are associated with enhanced gas content and star-formation in the disks of low-redshift galaxies, so are important in the understanding of star-formation in the local universe. As both the visual appearance of spiral structure, and the mechanisms responsible for it vary from galaxy to galaxy, a reliable method for defining spiral samples with different visual morphologies is required. In this paper, we develop a new debiasing method to reliably correct for redshift-dependent bias in Galaxy Zoo 2, and release the new set of debiased classifications. Using these, a luminosity-limited sample of ~18,000 Sloan Digital Sky Survey spiral galaxies is defined, which are then further sub-categorised by spiral arm number. In order to explore how different spiral galaxies form, the demographics of spiral galaxies with different spiral arm numbers are compared. It is found that whilst all spiral galaxies occupy similar ranges of stellar mass and environment, many-armed galaxies display much bluer colours than their two-armed counterparts. We conclude that two-armed structure is ubiquitous in star-forming disks, whereas many-armed spiral structure appears to be a short-lived phase, associated with more recent, stochastic star-formation activity.

  • 11 authors
·
Jul 3, 2016

FireBERT: Hardening BERT-based classifiers against adversarial attack

We present FireBERT, a set of three proof-of-concept NLP classifiers hardened against TextFooler-style word-perturbation by producing diverse alternatives to original samples. In one approach, we co-tune BERT against the training data and synthetic adversarial samples. In a second approach, we generate the synthetic samples at evaluation time through substitution of words and perturbation of embedding vectors. The diversified evaluation results are then combined by voting. A third approach replaces evaluation-time word substitution with perturbation of embedding vectors. We evaluate FireBERT for MNLI and IMDB Movie Review datasets, in the original and on adversarial examples generated by TextFooler. We also test whether TextFooler is less successful in creating new adversarial samples when manipulating FireBERT, compared to working on unhardened classifiers. We show that it is possible to improve the accuracy of BERT-based models in the face of adversarial attacks without significantly reducing the accuracy for regular benchmark samples. We present co-tuning with a synthetic data generator as a highly effective method to protect against 95% of pre-manufactured adversarial samples while maintaining 98% of original benchmark performance. We also demonstrate evaluation-time perturbation as a promising direction for further research, restoring accuracy up to 75% of benchmark performance for pre-made adversarials, and up to 65% (from a baseline of 75% orig. / 12% attack) under active attack by TextFooler.

  • 3 authors
·
Aug 10, 2020

Closing the Performance Gap with Modern C++

On the way to Exascale, programmers face the increasing challenge of having to support multiple hardware architectures from the same code base. At the same time, portability of code and performance are increasingly difficult to achieve as hardware architectures are becoming more and more diverse. Today's heterogeneous systems often include two or more completely distinct and incompatible hardware execution models, such as GPGPU's, SIMD vector units, and general purpose cores which conventionally have to be programmed using separate tool chains representing non-overlapping programming models. The recent revival of interest in the industry and the wider community for the C++ language has spurred a remarkable amount of standardization proposals and technical specifications in the arena of concurrency and parallelism. This recently includes an increasing amount of discussion around the need for a uniform, higher-level abstraction and programming model for parallelism in the C++ standard targeting heterogeneous and distributed computing. Such an abstraction should perfectly blend with existing, already standardized language and library features, but should also be generic enough to support future hardware developments. In this paper, we present the results from developing such a higher-level programming abstraction for parallelism in C++ which aims at enabling code and performance portability over a wide range of architectures and for various types of parallelism. We present and compare performance data obtained from running the well-known STREAM benchmark ported to our higher level C++ abstraction with the corresponding results from running it natively. We show that our abstractions enable performance at least as good as the comparable base-line benchmarks while providing a uniform programming API on all compared target architectures.

  • 5 authors
·
May 30, 2022

Encoding Time-Series Explanations through Self-Supervised Model Behavior Consistency

Interpreting time series models is uniquely challenging because it requires identifying both the location of time series signals that drive model predictions and their matching to an interpretable temporal pattern. While explainers from other modalities can be applied to time series, their inductive biases do not transfer well to the inherently challenging interpretation of time series. We present TimeX, a time series consistency model for training explainers. TimeX trains an interpretable surrogate to mimic the behavior of a pretrained time series model. It addresses the issue of model faithfulness by introducing model behavior consistency, a novel formulation that preserves relations in the latent space induced by the pretrained model with relations in the latent space induced by TimeX. TimeX provides discrete attribution maps and, unlike existing interpretability methods, it learns a latent space of explanations that can be used in various ways, such as to provide landmarks to visually aggregate similar explanations and easily recognize temporal patterns. We evaluate TimeX on eight synthetic and real-world datasets and compare its performance against state-of-the-art interpretability methods. We also conduct case studies using physiological time series. Quantitative evaluations demonstrate that TimeX achieves the highest or second-highest performance in every metric compared to baselines across all datasets. Through case studies, we show that the novel components of TimeX show potential for training faithful, interpretable models that capture the behavior of pretrained time series models.

  • 6 authors
·
Jun 3, 2023 1

Machine Learning and Deep Learning -- A review for Ecologists

1. The popularity of Machine learning (ML), Deep learning (DL), and Artificial intelligence (AI) has risen sharply in recent years. Despite this spike in popularity, the inner workings of ML and DL algorithms are often perceived as opaque, and their relationship to classical data analysis tools remains debated. 2. Although it is often assumed that ML and DL excel primarily at making predictions, ML and DL can also be used for analytical tasks traditionally addressed with statistical models. Moreover, most recent discussions and reviews on ML focus mainly on DL, missing out on synthesizing the wealth of ML algorithms with different advantages and general principles. 3. Here, we provide a comprehensive overview of the field of ML and DL, starting by summarizing its historical developments, existing algorithm families, differences to traditional statistical tools, and universal ML principles. We then discuss why and when ML and DL models excel at prediction tasks and where they could offer alternatives to traditional statistical methods for inference, highlighting current and emerging applications for ecological problems. Finally, we summarize emerging trends such as scientific and causal ML, explainable AI, and responsible AI that may significantly impact ecological data analysis in the future. 4. We conclude that ML and DL are powerful new tools for predictive modeling and data analysis. The superior performance of ML and DL algorithms compared to statistical models can be explained by their higher flexibility and automatic data-dependent complexity optimization. However, their use for causal inference is still disputed as the focus of ML and DL methods on predictions creates challenges for the interpretation of these models. Nevertheless, we expect ML and DL to become an indispensable tool in E&E, comparable to other traditional statistical tools.

  • 2 authors
·
Apr 11, 2022

Endowing Protein Language Models with Structural Knowledge

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have emerged as the preferred method for this challenge, thanks to their ability to harness large sequence databases. Yet, their reliance on expansive sequence data and parameter sets limits their flexibility and practicality in real-world scenarios. Concurrently, the recent surge in computationally predicted protein structures unlocks new opportunities in protein representation learning. While promising, the computational burden carried by such complex data still hinders widely-adopted practical applications. To address these limitations, we introduce a novel framework that enhances protein language models by integrating protein structural data. Drawing from recent advances in graph transformers, our approach refines the self-attention mechanisms of pretrained language transformers by integrating structural information with structure extractor modules. This refined model, termed Protein Structure Transformer (PST), is further pretrained on a small protein structure database, using the same masked language modeling objective as traditional protein language models. Empirical evaluations of PST demonstrate its superior parameter efficiency relative to protein language models, despite being pretrained on a dataset comprising only 542K structures. Notably, PST consistently outperforms the state-of-the-art foundation model for protein sequences, ESM-2, setting a new benchmark in protein function prediction. Our findings underscore the potential of integrating structural information into protein language models, paving the way for more effective and efficient protein modeling Code and pretrained models are available at https://github.com/BorgwardtLab/PST.

  • 5 authors
·
Jan 26, 2024

Classification with Quantum Neural Networks on Near Term Processors

We introduce a quantum neural network, QNN, that can represent labeled data, classical or quantum, and be trained by supervised learning. The quantum circuit consists of a sequence of parameter dependent unitary transformations which acts on an input quantum state. For binary classification a single Pauli operator is measured on a designated readout qubit. The measured output is the quantum neural network's predictor of the binary label of the input state. First we look at classifying classical data sets which consist of n-bit strings with binary labels. The input quantum state is an n-bit computational basis state corresponding to a sample string. We show how to design a circuit made from two qubit unitaries that can correctly represent the label of any Boolean function of n bits. For certain label functions the circuit is exponentially long. We introduce parameter dependent unitaries that can be adapted by supervised learning of labeled data. We study an example of real world data consisting of downsampled images of handwritten digits each of which has been labeled as one of two distinct digits. We show through classical simulation that parameters can be found that allow the QNN to learn to correctly distinguish the two data sets. We then discuss presenting the data as quantum superpositions of computational basis states corresponding to different label values. Here we show through simulation that learning is possible. We consider using our QNN to learn the label of a general quantum state. By example we show that this can be done. Our work is exploratory and relies on the classical simulation of small quantum systems. The QNN proposed here was designed with near-term quantum processors in mind. Therefore it will be possible to run this QNN on a near term gate model quantum computer where its power can be explored beyond what can be explored with simulation.

  • 2 authors
·
Feb 16, 2018

DART: An Automated End-to-End Object Detection Pipeline with Data Diversification, Open-Vocabulary Bounding Box Annotation, Pseudo-Label Review, and Model Training

Accurate real-time object detection is vital across numerous industrial applications, from safety monitoring to quality control. Traditional approaches, however, are hindered by arduous manual annotation and data collection, struggling to adapt to ever-changing environments and novel target objects. To address these limitations, this paper presents DART, an innovative automated end-to-end pipeline that revolutionizes object detection workflows from data collection to model evaluation. It eliminates the need for laborious human labeling and extensive data collection while achieving outstanding accuracy across diverse scenarios. DART encompasses four key stages: (1) Data Diversification using subject-driven image generation (DreamBooth with SDXL), (2) Annotation via open-vocabulary object detection (Grounding DINO) to generate bounding box and class labels, (3) Review of generated images and pseudo-labels by large multimodal models (InternVL-1.5 and GPT-4o) to guarantee credibility, and (4) Training of real-time object detectors (YOLOv8 and YOLOv10) using the verified data. We apply DART to a self-collected dataset of construction machines named Liebherr Product, which contains over 15K high-quality images across 23 categories. The current instantiation of DART significantly increases average precision (AP) from 0.064 to 0.832. Its modular design ensures easy exchangeability and extensibility, allowing for future algorithm upgrades, seamless integration of new object categories, and adaptability to customized environments without manual labeling and additional data collection. The code and dataset are released at https://github.com/chen-xin-94/DART.

  • 3 authors
·
Jun 21, 2025

Adaptive Adversaries: A Multi-Turn, Multi-LLM Benchmark for LLM Agent Security

LLM-based agents process external content, exposing them to prompt injection and multi-turn manipulation. Most safety benchmarks evaluate defenders against fixed attack pools collected before evaluation, single-turn or multi-turn. We present a 21-scenario benchmark for adaptive multi-round attacks against memoryless LLM defenders: an autonomous LLM attacker observes prior defender responses and pivots across rounds, while each defender response is evaluated as a fresh interaction. Holding the 21 scenarios, attackers, defenders, and structured-output scoring fixed, restricting scoring to the first attacker turn yields 0-1% attack success rate (ASR); allowing 15 rounds of adaptive attack yields 5.4-14.0%. Pooling three frontier attacker LLMs uncovers 1.4-2.2times as many unique successful attacks as the best single attacker, and the generated attacks have low cosine similarity (0.02-0.14) to attacks in existing benchmarks. Claude Opus 4.6 and GPT-5.4 are tied in aggregate (5.4% each; overlapping 95% CIs), but their weaknesses differ sharply: on one scenario Opus reaches 60% ASR (95% CI 36--80%) while GPT-5.4 and Gemini each stay at 7% (CI 1-30%; the gap is preserved in a higher-N replication). 13 of 21 scenarios distinguish at least one defender pair, yet rankings disagree across scenarios (Kendall's W = 0.19). We release the benchmark -- 21 evaluation scenarios, 10 public development scenarios, the orchestrator, baseline harnesses, and a multi-attacker CLI -- plus 945 transcripts from the 3times3 frontier matrix, an attack-replay dataset, and 18{,}422 gpt-oss-20b battles from an open competition's final scoring rounds.

  • 3 authors
·
Jul 19

A 360-Degree Vision Dataset for Learning Yaw Control on GPS-Denied Micro-UAVs in Disaster-Response-Relevant Environments

This paper presents a novel data-driven approach to camera-based autonomy for micro-drones in GPS-denied, radio-challenging indoor environments. The target application is disaster and emergency response, where micro-UAVs can provide rapid situational awareness in hazardous settings such as firefighting and chemical, biological, radiological, and nuclear (CBRN) incidents while reducing risk for human responders. When the communication link is lost, the micro-drone uses a learned yaw controller to autonomously navigate toward open space, preserving onboard sensor data that would otherwise be lost with the vehicle. A custom micro-drone equipped with a 360-degree camera was used to record diverse industrial, underground, and training scenarios representative of communication-denied field operations. We introduce a preprocessing pipeline that converts equirectangular 360-degree footage into planar front views and dynamically generates image-label pairs for AI training. We then train and compare multiple convolutional neural network variants that predict a continuous yaw command from a single monocular view. Evaluation on a held-out test set confirms the feasibility of the learned yaw-prediction approach. A semi-autonomous real-world test further demonstrates the practicality of the method while revealing key failure modes, particularly reflections and glare.

  • 2 authors
·
Aug 19

Virtual Cells: Predict, Explain, Discover

Drug discovery is fundamentally a process of inferring the effects of treatments on patients, and would therefore benefit immensely from computational models that can reliably simulate patient responses, enabling researchers to generate and test large numbers of therapeutic hypotheses safely and economically before initiating costly clinical trials. Even a more specific model that predicts the functional response of cells to a wide range of perturbations would be tremendously valuable for discovering safe and effective treatments that successfully translate to the clinic. Creating such virtual cells has long been a goal of the computational research community that unfortunately remains unachieved given the daunting complexity and scale of cellular biology. Nevertheless, recent advances in AI, computing power, lab automation, and high-throughput cellular profiling provide new opportunities for reaching this goal. In this perspective, we present a vision for developing and evaluating virtual cells that builds on our experience at Recursion. We argue that in order to be a useful tool to discover novel biology, virtual cells must accurately predict the functional response of a cell to perturbations and explain how the predicted response is a consequence of modifications to key biomolecular interactions. We then introduce key principles for designing therapeutically-relevant virtual cells, describe a lab-in-the-loop approach for generating novel insights with them, and advocate for biologically-grounded benchmarks to guide virtual cell development. Finally, we make the case that our approach to virtual cells provides a useful framework for building other models at higher levels of organization, including virtual patients. We hope that these directions prove useful to the research community in developing virtual models optimized for positive impact on drug discovery outcomes.

  • 15 authors
·
Jun 3, 2025

Cross Learning between Electronic Structure Theories for Unifying Molecular, Surface, and Inorganic Crystal Foundation Force Fields

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for foundation machine-learning interatomic potentials (MLIPs) that bridge molecular, surface, and materials chemistry through cross-domain learning. First, we introduce enhancements to the MACE architecture that improve its performance on chemically diverse databases by increasing weight sharing across chemical elements and introducing non-linear factors into the tensor decomposition of the product basis. Second, we develop a multi-head replay post-training methodology that enables efficient knowledge transfer across diverse chemical domains. By fine-tuning on datasets at different levels of electronic structure theory, including inorganic crystals, molecular systems, surface chemistry, and reactive organic chemistry, we demonstrate that a single unified model achieves state-of-the-art performance across several chemical domains. Comprehensive benchmarking reveals superior cross-domain transferability compared with existing specialised and multi-task models, with notable improvements in molecular and surface properties while maintaining state-of-the-art performance in materials-property prediction.

  • 8 authors
·
Oct 29, 2025

Need is All You Need: Homeostatic Neural Networks Adapt to Concept Shift

In living organisms, homeostasis is the natural regulation of internal states aimed at maintaining conditions compatible with life. Typical artificial systems are not equipped with comparable regulatory features. Here, we introduce an artificial neural network that incorporates homeostatic features. Its own computing substrate is placed in a needful and vulnerable relation to the very objects over which it computes. For example, artificial neurons performing classification of MNIST digits or Fashion-MNIST articles of clothing may receive excitatory or inhibitory effects, which alter their own learning rate as a direct result of perceiving and classifying the digits. In this scenario, accurate recognition is desirable to the agent itself because it guides decisions to regulate its vulnerable internal states and functionality. Counterintuitively, the addition of vulnerability to a learner does not necessarily impair its performance. On the contrary, self-regulation in response to vulnerability confers benefits under certain conditions. We show that homeostatic design confers increased adaptability under concept shift, in which the relationships between labels and data change over time, and that the greatest advantages are obtained under the highest rates of shift. This necessitates the rapid un-learning of past associations and the re-learning of new ones. We also demonstrate the superior abilities of homeostatic learners in environments with dynamically changing rates of concept shift. Our homeostatic design exposes the artificial neural network's thinking machinery to the consequences of its own "thoughts", illustrating the advantage of putting one's own "skin in the game" to improve fluid intelligence.

  • 3 authors
·
May 17, 2022

Quantifying Bias in Text-to-Image Generative Models

Bias in text-to-image (T2I) models can propagate unfair social representations and may be used to aggressively market ideas or push controversial agendas. Existing T2I model bias evaluation methods only focus on social biases. We look beyond that and instead propose an evaluation methodology to quantify general biases in T2I generative models, without any preconceived notions. We assess four state-of-the-art T2I models and compare their baseline bias characteristics to their respective variants (two for each), where certain biases have been intentionally induced. We propose three evaluation metrics to assess model biases including: (i) Distribution bias, (ii) Jaccard hallucination and (iii) Generative miss-rate. We conduct two evaluation studies, modelling biases under general, and task-oriented conditions, using a marketing scenario as the domain for the latter. We also quantify social biases to compare our findings to related works. Finally, our methodology is transferred to evaluate captioned-image datasets and measure their bias. Our approach is objective, domain-agnostic and consistently measures different forms of T2I model biases. We have developed a web application and practical implementation of what has been proposed in this work, which is at https://huggingface.co/spaces/JVice/try-before-you-bias. A video series with demonstrations is available at https://www.youtube.com/channel/UCk-0xyUyT0MSd_hkp4jQt1Q

  • 4 authors
·
Dec 20, 2023

Cybloids $-$ Creation and Control of Cybernetic Colloids

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

  • 4 authors
·
Aug 1, 2024

Low-Bit Quantization Favors Undertrained LLMs: Scaling Laws for Quantized LLMs with 100T Training Tokens

We reveal that low-bit quantization favors undertrained large language models (LLMs) by observing that models with larger sizes or fewer training tokens experience less quantization-induced degradation (QiD) when applying low-bit quantization, whereas smaller models with extensive training tokens suffer significant QiD. To gain deeper insights into this trend, we study over 1500 quantized LLM checkpoints of various sizes and at different training levels (undertrained or fully trained) in a controlled setting, deriving scaling laws for understanding the relationship between QiD and factors such as the number of training tokens, model size and bit width. With the derived scaling laws, we propose a novel perspective that we can use QiD to measure an LLM's training levels and determine the number of training tokens required for fully training LLMs of various sizes. Moreover, we use the scaling laws to predict the quantization performance of different-sized LLMs trained with 100 trillion tokens. Our projection shows that the low-bit quantization performance of future models, which are expected to be trained with over 100 trillion tokens, may NOT be desirable. This poses a potential challenge for low-bit quantization in the future and highlights the need for awareness of a model's training level when evaluating low-bit quantization research. To facilitate future research on this problem, we release all the 1500+ quantized checkpoints used in this work at https://huggingface.co/Xu-Ouyang.

  • 6 authors
·
Nov 26, 2024 5

Visual Prompting with Iterative Refinement for Design Critique Generation

Feedback is crucial for every design process, such as user interface (UI) design, and automating design critiques can significantly improve the efficiency of the design workflow. Although existing multimodal large language models (LLMs) excel in many tasks, they often struggle with generating high-quality design critiques -- a complex task that requires producing detailed design comments that are visually grounded in a given design's image. Building on recent advancements in iterative refinement of text output and visual prompting methods, we propose an iterative visual prompting approach for UI critique that takes an input UI screenshot and design guidelines and generates a list of design comments, along with corresponding bounding boxes that map each comment to a specific region in the screenshot. The entire process is driven completely by LLMs, which iteratively refine both the text output and bounding boxes using few-shot samples tailored for each step. We evaluated our approach using Gemini-1.5-pro and GPT-4o, and found that human experts generally preferred the design critiques generated by our pipeline over those by the baseline, with the pipeline reducing the gap from human performance by 50% for one rating metric. To assess the generalizability of our approach to other multimodal tasks, we applied our pipeline to open-vocabulary object and attribute detection, and experiments showed that our method also outperformed the baseline.

  • 4 authors
·
Dec 21, 2024

Soft Actor-Critic Algorithms and Applications

Model-free deep reinforcement learning (RL) algorithms have been successfully applied to a range of challenging sequential decision making and control tasks. However, these methods typically suffer from two major challenges: high sample complexity and brittleness to hyperparameters. Both of these challenges limit the applicability of such methods to real-world domains. In this paper, we describe Soft Actor-Critic (SAC), our recently introduced off-policy actor-critic algorithm based on the maximum entropy RL framework. In this framework, the actor aims to simultaneously maximize expected return and entropy. That is, to succeed at the task while acting as randomly as possible. We extend SAC to incorporate a number of modifications that accelerate training and improve stability with respect to the hyperparameters, including a constrained formulation that automatically tunes the temperature hyperparameter. We systematically evaluate SAC on a range of benchmark tasks, as well as real-world challenging tasks such as locomotion for a quadrupedal robot and robotic manipulation with a dexterous hand. With these improvements, SAC achieves state-of-the-art performance, outperforming prior on-policy and off-policy methods in sample-efficiency and asymptotic performance. Furthermore, we demonstrate that, in contrast to other off-policy algorithms, our approach is very stable, achieving similar performance across different random seeds. These results suggest that SAC is a promising candidate for learning in real-world robotics tasks.

  • 11 authors
·
Dec 12, 2018

BoundMPC: Cartesian Trajectory Planning with Error Bounds based on Model Predictive Control in the Joint Space

This work presents a novel online model-predictive trajectory planner for robotic manipulators called BoundMPC. This planner allows the collision-free following of Cartesian reference paths in the end-effector's position and orientation, including via-points, within desired asymmetric bounds of the orthogonal path error. The path parameter synchronizes the position and orientation reference paths. The decomposition of the path error into the tangential direction, describing the path progress, and the orthogonal direction, which represents the deviation from the path, is well known for the position from the path-following control in the literature. This paper extends this idea to the orientation by utilizing the Lie theory of rotations. Moreover, the orthogonal error plane is further decomposed into basis directions to define asymmetric Cartesian error bounds easily. Using piecewise linear position and orientation reference paths with via-points is computationally very efficient and allows replanning the pose trajectories during the robot's motion. This feature makes it possible to use this planner for dynamically changing environments and varying goals. The flexibility and performance of BoundMPC are experimentally demonstrated by two scenarios on a 7-DoF Kuka LBR iiwa 14 R820 robot. The first scenario shows the transfer of a larger object from a start to a goal pose through a confined space where the object must be tilted. The second scenario deals with grasping an object from a table where the grasping point changes during the robot's motion, and collisions with other obstacles in the scene must be avoided.

  • 4 authors
·
Jan 10, 2024

A Subgoal-driven Framework for Improving Long-Horizon LLM Agents

Large language model (LLM)-based agents have emerged as powerful autonomous controllers for digital environments, including mobile interfaces, operating systems, and web browsers. Web navigation, for example, requires handling dynamic content and long sequences of actions, making it particularly challenging. Existing LLM-based agents struggle with long-horizon planning in two main ways. During online execution, they often lose track as new information arrives, lacking a clear and adaptive path toward the final goal. This issue is further exacerbated during reinforcement learning (RL) fine-tuning, where sparse and delayed rewards make it difficult for agents to identify which actions lead to success, preventing them from maintaining coherent reasoning over extended tasks. To address these challenges, we propose two contributions. First, we introduce an agent framework that leverages proprietary models for online planning through subgoal decomposition. Second, we present MiRA (Milestoning your Reinforcement Learning Enhanced Agent), an RL training framework that uses dense, milestone-based reward signals. The real-time planning mechanism improves proprietary models such as Gemini by approximately a 10% absolute increase in success rate (SR) on the WebArena-Lite benchmark. Meanwhile, applying MiRA to the open Gemma3-12B model increases its success rate from 6.4% to 43.0%. This performance surpasses proprietary systems such as GPT-4-Turbo (17.6%) and GPT-4o (13.9%), as well as the previous open-model state of the art, WebRL (38.4%). Overall, our findings demonstrate that combining explicit inference-time planning with milestone-based rewards significantly improves an agent's long-horizon capabilities, paving the way for more robust and general-purpose autonomous systems.

deepmind Deepmind
·
Mar 20 3

Exponential quantum advantage in processing massive classical data

Broadly applicable quantum advantage, particularly in classical data processing and machine learning, has been a fundamental open problem. In this work, we prove that a small quantum computer of polylogarithmic size can perform large-scale classification and dimension reduction on massive classical data by processing samples on the fly, whereas any classical machine achieving the same prediction performance requires exponentially larger size. Furthermore, classical machines that are exponentially larger yet below the required size need superpolynomially more samples and time. We validate these quantum advantages in real-world applications, including single-cell RNA sequencing and movie review sentiment analysis, demonstrating four to six orders of magnitude reduction in size with fewer than 60 logical qubits. These quantum advantages are enabled by quantum oracle sketching, an algorithm for accessing the classical world in quantum superposition using only random classical data samples. Combined with classical shadows, our algorithm circumvents the data loading and readout bottleneck to construct succinct classical models from massive classical data, a task provably impossible for any classical machine that is not exponentially larger than the quantum machine. These quantum advantages persist even when classical machines are granted unlimited time or if BPP=BQP, and rely only on the correctness of quantum mechanics. Together, our results establish machine learning on classical data as a broad and natural domain of quantum advantage and a fundamental test of quantum mechanics at the complexity frontier.

  • 7 authors
·
Apr 7 1

TabSeq: A Framework for Deep Learning on Tabular Data via Sequential Ordering

Effective analysis of tabular data still poses a significant problem in deep learning, mainly because features in tabular datasets are often heterogeneous and have different levels of relevance. This work introduces TabSeq, a novel framework for the sequential ordering of features, addressing the vital necessity to optimize the learning process. Features are not always equally informative, and for certain deep learning models, their random arrangement can hinder the model's learning capacity. Finding the optimum sequence order for such features could improve the deep learning models' learning process. The novel feature ordering technique we provide in this work is based on clustering and incorporates both local ordering and global ordering. It is designed to be used with a multi-head attention mechanism in a denoising autoencoder network. Our framework uses clustering to align comparable features and improve data organization. Multi-head attention focuses on essential characteristics, whereas the denoising autoencoder highlights important aspects by rebuilding from distorted inputs. This method improves the capability to learn from tabular data while lowering redundancy. Our research, demonstrating improved performance through appropriate feature sequence rearrangement using raw antibody microarray and two other real-world biomedical datasets, validates the impact of feature ordering. These results demonstrate that feature ordering can be a viable approach to improved deep learning of tabular data.

Machine Learning Predictions of High-Curie-Temperature Materials

Technologies that function at room temperature often require magnets with a high Curie temperature, T_C, and can be improved with better materials. Discovering magnetic materials with a substantial T_C is challenging because of the large number of candidates and the cost of fabricating and testing them. Using the two largest known data sets of experimental Curie temperatures, we develop machine-learning models to make rapid T_C predictions solely based on the chemical composition of a material. We train a random forest model and a k-NN one and predict on an initial dataset of over 2,500 materials and then validate the model on a new dataset containing over 3,000 entries. The accuracy is compared for multiple compounds' representations ("descriptors") and regression approaches. A random forest model provides the most accurate predictions and is not improved by dimensionality reduction or by using more complex descriptors based on atomic properties. A random forest model trained on a combination of both datasets shows that cobalt-rich and iron-rich materials have the highest Curie temperatures for all binary and ternary compounds. An analysis of the model reveals systematic error that causes the model to over-predict low-T_C materials and under-predict high-T_C materials. For exhaustive searches to find new high-T_C materials, analysis of the learning rate suggests either that much more data is needed or that more efficient descriptors are necessary.

  • 4 authors
·
Jul 13, 2023

Socially Compliant Navigation Dataset (SCAND): A Large-Scale Dataset of Demonstrations for Social Navigation

Social navigation is the capability of an autonomous agent, such as a robot, to navigate in a 'socially compliant' manner in the presence of other intelligent agents such as humans. With the emergence of autonomously navigating mobile robots in human populated environments (e.g., domestic service robots in homes and restaurants and food delivery robots on public sidewalks), incorporating socially compliant navigation behaviors on these robots becomes critical to ensuring safe and comfortable human robot coexistence. To address this challenge, imitation learning is a promising framework, since it is easier for humans to demonstrate the task of social navigation rather than to formulate reward functions that accurately capture the complex multi objective setting of social navigation. The use of imitation learning and inverse reinforcement learning to social navigation for mobile robots, however, is currently hindered by a lack of large scale datasets that capture socially compliant robot navigation demonstrations in the wild. To fill this gap, we introduce Socially CompliAnt Navigation Dataset (SCAND) a large scale, first person view dataset of socially compliant navigation demonstrations. Our dataset contains 8.7 hours, 138 trajectories, 25 miles of socially compliant, human teleoperated driving demonstrations that comprises multi modal data streams including 3D lidar, joystick commands, odometry, visual and inertial information, collected on two morphologically different mobile robots a Boston Dynamics Spot and a Clearpath Jackal by four different human demonstrators in both indoor and outdoor environments. We additionally perform preliminary analysis and validation through real world robot experiments and show that navigation policies learned by imitation learning on SCAND generate socially compliant behaviors

  • 9 authors
·
Jun 7, 2022

SOLE-R1: Video-Language Reasoning as the Sole Reward for On-Robot Reinforcement Learning

Vision-language models (VLMs) have shown impressive capabilities across diverse tasks, motivating efforts to leverage these models to supervise robot learning. However, when used as evaluators in reinforcement learning (RL), today's strongest models often fail under partial observability and distribution shift, enabling policies to exploit perceptual errors rather than solve the task. To address this limitation, we introduce SOLE-R1 (Self-Observing LEarner), a video-language reasoning model explicitly designed to serve as the sole reward signal for online RL. Given only raw video observations and a natural-language goal, SOLE-R1 performs per-timestep spatiotemporal chain-of-thought (CoT) reasoning and produces dense estimates of task progress that can be used directly as rewards. To train SOLE-R1, we develop a large-scale video trajectory and reasoning synthesis pipeline that generates temporally grounded CoT traces aligned with continuous progress supervision. This data is combined with foundational spatial and multi-frame temporal reasoning, and used to train the model with a hybrid framework that couples supervised fine-tuning with RL from verifiable rewards. Across four different simulation environments and a real-robot setting, SOLE-R1 enables zero-shot online RL from random initialization: robots learn previously unseen manipulation tasks without ground-truth rewards, success indicators, demonstrations, or task-specific tuning. SOLE-R1 succeeds on 24 unseen tasks and substantially outperforms strong vision-language rewarders, including GPT-5 and Gemini-3-Pro, while exhibiting markedly greater robustness to reward hacking.

  • 6 authors
·
Mar 29

MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range electrostatic effects. We present a new electrostatic foundation model for molecular chemistry that extends the MACE architecture with explicit treatment of long-range interactions and electrostatic induction. Our approach combines local many-body geometric features with a non-self-consistent field formalism that updates learnable charge and spin densities through polarisable iterations to model induction, followed by global charge equilibration via learnable Fukui functions to control total charge and total spin. This design enables an accurate and physical description of systems with varying charge and spin states while maintaining computational efficiency. Trained on the OMol25 dataset of 100 million hybrid DFT calculations, our models achieve chemical accuracy across diverse benchmarks, with accuracy competitive with hybrid DFT on thermochemistry, reaction barriers, conformational energies, and transition metal complexes. Notably, we demonstrate that the inclusion of long-range electrostatics leads to a large improvement in the description of non-covalent interactions and supramolecular complexes over non-electrostatic models, including sub-kcal/mol prediction of molecular crystal formation energy in the X23-DMC dataset and a fourfold improvement over short-ranged models on protein-ligand interactions. The model's ability to handle variable charge and spin states, respond to external fields, provide interpretable spin-resolved charge densities, and maintain accuracy from small molecules to protein-ligand complexes positions it as a versatile tool for computational molecular chemistry and drug discovery.

  • 13 authors
·
Feb 22

Alternating Gradient Descent and Mixture-of-Experts for Integrated Multimodal Perception

We present Integrated Multimodal Perception (IMP), a simple and scalable multimodal multi-task training and modeling approach. IMP integrates multimodal inputs including image, video, text, and audio into a single Transformer encoder with minimal modality-specific components. IMP makes use of a novel design that combines Alternating Gradient Descent (AGD) and Mixture-of-Experts (MoE) for efficient model \& task scaling. We conduct extensive empirical studies about IMP and reveal the following key insights: 1) performing gradient descent updates by alternating on diverse heterogeneous modalities, loss functions, and tasks, while also varying input resolutions, efficiently improves multimodal understanding. 2) model sparsification with MoE on a single modality-agnostic encoder substantially improves the performance, outperforming dense models that use modality-specific encoders or additional fusion layers and greatly mitigating the conflicts between modalities. IMP achieves competitive performance on a wide range of downstream tasks including image classification, video classification, image-text, and video-text retrieval. Most notably, we train a sparse IMP-MoE-L focusing on video tasks that achieves new state-of-the-art in zero-shot video classification. Our model achieves 77.0% on Kinetics-400, 76.8% on Kinetics-600, and 76.8% on Kinetics-700 zero-shot classification accuracy, improving the previous state-of-the-art by +5%, +6.7%, and +5.8%, respectively, while using only 15% of their total training computational cost.

  • 6 authors
·
May 10, 2023

MOAT: Alternating Mobile Convolution and Attention Brings Strong Vision Models

This paper presents MOAT, a family of neural networks that build on top of MObile convolution (i.e., inverted residual blocks) and ATtention. Unlike the current works that stack separate mobile convolution and transformer blocks, we effectively merge them into a MOAT block. Starting with a standard Transformer block, we replace its multi-layer perceptron with a mobile convolution block, and further reorder it before the self-attention operation. The mobile convolution block not only enhances the network representation capacity, but also produces better downsampled features. Our conceptually simple MOAT networks are surprisingly effective, achieving 89.1% / 81.5% top-1 accuracy on ImageNet-1K / ImageNet-1K-V2 with ImageNet22K pretraining. Additionally, MOAT can be seamlessly applied to downstream tasks that require large resolution inputs by simply converting the global attention to window attention. Thanks to the mobile convolution that effectively exchanges local information between pixels (and thus cross-windows), MOAT does not need the extra window-shifting mechanism. As a result, on COCO object detection, MOAT achieves 59.2% box AP with 227M model parameters (single-scale inference, and hard NMS), and on ADE20K semantic segmentation, MOAT attains 57.6% mIoU with 496M model parameters (single-scale inference). Finally, the tiny-MOAT family, obtained by simply reducing the channel sizes, also surprisingly outperforms several mobile-specific transformer-based models on ImageNet. The tiny-MOAT family is also benchmarked on downstream tasks, serving as a baseline for the community. We hope our simple yet effective MOAT will inspire more seamless integration of convolution and self-attention. Code is publicly available.

  • 8 authors
·
Oct 4, 2022

Crowdsourcing Dermatology Images with Google Search Ads: Creating a Real-World Skin Condition Dataset

Background: Health datasets from clinical sources do not reflect the breadth and diversity of disease in the real world, impacting research, medical education, and artificial intelligence (AI) tool development. Dermatology is a suitable area to develop and test a new and scalable method to create representative health datasets. Methods: We used Google Search advertisements to invite contributions to an open access dataset of images of dermatology conditions, demographic and symptom information. With informed contributor consent, we describe and release this dataset containing 10,408 images from 5,033 contributions from internet users in the United States over 8 months starting March 2023. The dataset includes dermatologist condition labels as well as estimated Fitzpatrick Skin Type (eFST) and Monk Skin Tone (eMST) labels for the images. Results: We received a median of 22 submissions/day (IQR 14-30). Female (66.72%) and younger (52% < age 40) contributors had a higher representation in the dataset compared to the US population, and 32.6% of contributors reported a non-White racial or ethnic identity. Over 97.5% of contributions were genuine images of skin conditions. Dermatologist confidence in assigning a differential diagnosis increased with the number of available variables, and showed a weaker correlation with image sharpness (Spearman's P values <0.001 and 0.01 respectively). Most contributions were short-duration (54% with onset < 7 days ago ) and 89% were allergic, infectious, or inflammatory conditions. eFST and eMST distributions reflected the geographical origin of the dataset. The dataset is available at github.com/google-research-datasets/scin . Conclusion: Search ads are effective at crowdsourcing images of health conditions. The SCIN dataset bridges important gaps in the availability of representative images of common skin conditions.

  • 20 authors
·
Feb 28, 2024

Motion Mamba: Efficient and Long Sequence Motion Generation with Hierarchical and Bidirectional Selective SSM

Human motion generation stands as a significant pursuit in generative computer vision, while achieving long-sequence and efficient motion generation remains challenging. Recent advancements in state space models (SSMs), notably Mamba, have showcased considerable promise in long sequence modeling with an efficient hardware-aware design, which appears to be a promising direction to build motion generation model upon it. Nevertheless, adapting SSMs to motion generation faces hurdles since the lack of a specialized design architecture to model motion sequence. To address these challenges, we propose Motion Mamba, a simple and efficient approach that presents the pioneering motion generation model utilized SSMs. Specifically, we design a Hierarchical Temporal Mamba (HTM) block to process temporal data by ensemble varying numbers of isolated SSM modules across a symmetric U-Net architecture aimed at preserving motion consistency between frames. We also design a Bidirectional Spatial Mamba (BSM) block to bidirectionally process latent poses, to enhance accurate motion generation within a temporal frame. Our proposed method achieves up to 50% FID improvement and up to 4 times faster on the HumanML3D and KIT-ML datasets compared to the previous best diffusion-based method, which demonstrates strong capabilities of high-quality long sequence motion modeling and real-time human motion generation. See project website https://steve-zeyu-zhang.github.io/MotionMamba/

  • 6 authors
·
Mar 12, 2024 4

kMaX-DeepLab: k-means Mask Transformer

The rise of transformers in vision tasks not only advances network backbone designs, but also starts a brand-new page to achieve end-to-end image recognition (e.g., object detection and panoptic segmentation). Originated from Natural Language Processing (NLP), transformer architectures, consisting of self-attention and cross-attention, effectively learn long-range interactions between elements in a sequence. However, we observe that most existing transformer-based vision models simply borrow the idea from NLP, neglecting the crucial difference between languages and images, particularly the extremely large sequence length of spatially flattened pixel features. This subsequently impedes the learning in cross-attention between pixel features and object queries. In this paper, we rethink the relationship between pixels and object queries and propose to reformulate the cross-attention learning as a clustering process. Inspired by the traditional k-means clustering algorithm, we develop a k-means Mask Xformer (kMaX-DeepLab) for segmentation tasks, which not only improves the state-of-the-art, but also enjoys a simple and elegant design. As a result, our kMaX-DeepLab achieves a new state-of-the-art performance on COCO val set with 58.0% PQ, Cityscapes val set with 68.4% PQ, 44.0% AP, and 83.5% mIoU, and ADE20K val set with 50.9% PQ and 55.2% mIoU without test-time augmentation or external dataset. We hope our work can shed some light on designing transformers tailored for vision tasks. TensorFlow code and models are available at https://github.com/google-research/deeplab2 A PyTorch re-implementation is also available at https://github.com/bytedance/kmax-deeplab

  • 8 authors
·
Jul 8, 2022