De novo molecule generation allows the search for more drug-like hits across a vast chemical space. However, lead optimization is still required, and the process of optimizing molecular structures faces the challenge of balancing structural novelty with pharmacological properties. This study introduces the Deep Genetic Molecular Modification Algorithm (DGMM), which brings structure modification to the level of medicinal chemists. A discrete variational autoencoder (D-VAE) is used in DGMM to encode molecules as quantization code, mol-gene, which incorporates deep learning into genetic algorithms for flexible structural optimization. The mol-gene allows for the discovery of pharmacologically similar but structurally distinct compounds, and reveals the trade-offs of structural optimization in drug discovery. We demonstrate the effectiveness of the DGMM in several applications.
While Large language model (LLM)-based programming assistants such as CoPilot and ChatGPT can help improve the productivity of professional software developers, they can also facilitate cheating in introductory computer programming courses. Assuming instructors have limited control over the industrial-strength models, this paper investigates the baseline performance of 5 widely used LLMs on a collection of introductory programming problems, examines adversarial perturbations to degrade their performance, and describes the results of a user study aimed at understanding the efficacy of such perturbations in hindering actual code generation for introductory programming assignments. The user study suggests that i) perturbations combinedly reduced the average correctness score by 77%, ii) the drop in correctness caused by these perturbations was affected based on their detectability.
The Abstraction and Reasoning Corpus (ARC) evaluates general reasoning capabilities that are difficult for both machine learning models and combinatorial search methods. We propose a neuro-symbolic approach that combines a transformer for proposal generation with combinatorial search using a domain-specific language. The transformer narrows the search space by proposing promising search directions, which allows the combinatorial search to find the actual solution in short time. We pre-train the trainsformer with synthetically generated data. During test-time we generate additional task-specific training tasks and fine-tune our model. Our results surpass comparable state of the art on the ARC evaluation set by 27% and compare favourably on the ARC train set. We make our code and dataset publicly available at https://github.com/Batorskq/NSA.
Evaluating the quality of synthetic data remains a key challenge for ensuring privacy and utility in data-driven research. In this work, we present an evaluation framework that quantifies how well synthetic data replicates original distributional properties while ensuring privacy. The proposed approach employs a holdout-based benchmarking strategy that facilitates quantitative assessment through low- and high-dimensional distribution comparisons, embedding-based similarity measures, and nearest-neighbor distance metrics. The framework supports various data types and structures, including sequential and contextual information, and enables interpretable quality diagnostics through a set of standardized metrics. These contributions aim to support reproducibility and methodological consistency in benchmarking of synthetic data generation techniques. The code of the framework is available at https://github.com/mostly-ai/mostlyai-qa.
Under the pandemic of COVID-19, people experiencing COVID19-related symptoms or exposed to risk factors have a pressing need to consult doctors. Due to hospital closure, a lot of consulting services have been moved online. Because of the shortage of medical professionals, many people cannot receive online consultations timely. To address this problem, we aim to develop a medical dialogue system that can provide COVID19-related consultations. We collected two dialogue datasets -- CovidDialog -- (in English and Chinese respectively) containing conversations between doctors and patients about COVID-19. On these two datasets, we train several dialogue generation models based on Transformer, GPT, and BERT-GPT. Since the two COVID-19 dialogue datasets are small in size, which bear high risk of overfitting, we leverage transfer learning to mitigate data deficiency. Specifically, we take the pretrained models of Transformer, GPT, and BERT-GPT on dialog datasets and other large-scale texts, then finetune them on our CovidDialog tasks. We perform both automatic and human evaluation of responses generated by these models. The results show that the generated responses are promising in being doctor-like, relevant to the conversation history, and clinically informative. The data and code are available at https://github.com/UCSD-AI4H/COVID-Dialogue.
Scene graphs are semantic abstraction of images that encourage visual understanding and reasoning. However, the performance of Scene Graph Generation (SGG) is unsatisfactory when faced with biased data in real-world scenarios. Conventional debiasing research mainly studies from the view of balancing data distribution or learning unbiased models and representations, ignoring the correlations among the biased classes. In this work, we analyze this problem from a novel cognition perspective: automatically building a hierarchical cognitive structure from the biased predictions and navigating that hierarchy to locate the relationships, making the tail relationships receive more attention in a coarse-to-fine mode. To this end, we propose a novel debiasing Cognition Tree (CogTree) loss for unbiased SGG. We first build a cognitive structure CogTree to organize the relationships based on the prediction of a biased SGG model. The CogTree distinguishes remarkably different relationships at first and then focuses on a small portion of easily confused ones. Then, we propose a debiasing loss specially for this cognitive structure, which supports coarse-to-fine distinction for the correct relationships. The loss is model-agnostic and consistently boosting the performance of several state-of-the-art models. The code is available at: https://github.com/CYVincent/Scene-Graph-Transformer-CogTree.
We propose a parametric model that maps free-view images into a vector space of coded facial shape, expression and appearance with a neural radiance field, namely Morphable Facial NeRF. Specifically, MoFaNeRF takes the coded facial shape, expression and appearance along with space coordinate and view direction as input to an MLP, and outputs the radiance of the space point for photo-realistic image synthesis. Compared with conventional 3D morphable models (3DMM), MoFaNeRF shows superiority in directly synthesizing photo-realistic facial details even for eyes, mouths, and beards. Also, continuous face morphing can be easily achieved by interpolating the input shape, expression and appearance codes. By introducing identity-specific modulation and texture encoder, our model synthesizes accurate photometric details and shows strong representation ability. Our model shows strong ability on multiple applications including image-based fitting, random generation, face rigging, face editing, and novel view synthesis. Experiments show that our method achieves higher representation ability than previous parametric models, and achieves competitive performance in several applications. To the best of our knowledge, our work is the first facial parametric model built upon a neural radiance field that can be used in fitting, generation and manipulation. The code and data is available at https://github.com/zhuhao-nju/mofanerf.
When training samples are scarce, the semantic embedding technique, ie, describing class labels with attributes, provides a condition to generate visual features for unseen objects by transferring the knowledge from seen objects. However, semantic descriptions are usually obtained in an external paradigm, such as manual annotation, resulting in weak consistency between descriptions and visual features. In this paper, we refine the coarse-grained semantic description for any-shot learning tasks, ie, zero-shot learning (ZSL), generalized zero-shot learning (GZSL), and few-shot learning (FSL). A new model, namely, the semantic refinement Wasserstein generative adversarial network (SRWGAN) model, is designed with the proposed multihead representation and hierarchical alignment techniques. Unlike conventional methods, semantic refinement is performed with the aim of identifying a bias-eliminated condition for disjoint-class feature generation and is applicable in both inductive and transductive settings. We extensively evaluate model performance on six benchmark datasets and observe state-of-the-art results for any-shot learning; eg, we obtain 70.2% harmonic accuracy for the Caltech UCSD Birds (CUB) dataset and 82.2% harmonic accuracy for the Oxford Flowers (FLO) dataset in the standard GZSL setting. Various visualizations are also provided to show the bias-eliminated generation of SRWGAN. Our code is available.
Existing NAS methods suffer from either an excessive amount of time for repetitive sampling and training of many task-irrelevant architectures. To tackle such limitations of existing NAS methods, we propose a paradigm shift from NAS to a novel conditional Neural Architecture Generation (NAG) framework based on diffusion models, dubbed DiffusionNAG. Specifically, we consider the neural architectures as directed graphs and propose a graph diffusion model for generating them. Moreover, with the guidance of parameterized predictors, DiffusionNAG can flexibly generate task-optimal architectures with the desired properties for diverse tasks, by sampling from a region that is more likely to satisfy the properties. This conditional NAG scheme is significantly more efficient than previous NAS schemes which sample the architectures and filter them using the property predictors. We validate the effectiveness of DiffusionNAG through extensive experiments in two predictor-based NAS scenarios: Transferable NAS and Bayesian Optimization (BO)-based NAS. DiffusionNAG achieves superior performance with speedups of up to 35 times when compared to the baselines on Transferable NAS benchmarks. Furthermore, when integrated into a BO-based algorithm, DiffusionNAG outperforms existing BO-based NAS approaches, particularly in the large MobileNetV3 search space on the ImageNet 1K dataset. Code is available at https://github.com/CownowAn/DiffusionNAG.
Current scene graph datasets suffer from strong long-tail distributions of their predicate classes. Due to a very low number of some predicate classes in the test sets, no reliable metrics can be retrieved for the rarest classes. We construct a new panoptic scene graph dataset and a set of metrics that are designed as a benchmark for the predictive performance especially on rare predicate classes. To construct the new dataset, we propose a model-assisted annotation pipeline that efficiently finds rare predicate classes that are hidden in a large set of images like needles in a haystack. Contrary to prior scene graph datasets, Haystack contains explicit negative annotations, i.e. annotations that a given relation does not have a certain predicate class. Negative annotations are helpful especially in the field of scene graph generation and open up a whole new set of possibilities to improve current scene graph generation models. Haystack is 100% compatible with existing panoptic scene graph datasets and can easily be integrated with existing evaluation pipelines. Our dataset and code can be found here: https://lorjul.github.io/haystack/. It includes annotation files and simple to use scripts and utilities, to help with integrating our dataset in existing work.
Large language models (LLMs) have been recently leveraged as training data generators for various natural language processing (NLP) tasks. While previous research has explored different approaches to training models using generated data, they generally rely on simple class-conditional prompts, which may limit the diversity of the generated data and inherit systematic biases of LLM. Thus, we investigate training data generation with diversely attributed prompts (e.g., specifying attributes like length and style), which have the potential to yield diverse and attributed generated data. Our investigation focuses on datasets with high cardinality and diverse domains, wherein we demonstrate that attributed prompts outperform simple class-conditional prompts in terms of the resulting model's performance. Additionally, we present a comprehensive empirical study on data generation encompassing vital aspects like bias, diversity, and efficiency, and highlight three key observations: firstly, synthetic datasets generated by simple prompts exhibit significant biases, such as regional bias; secondly, attribute diversity plays a pivotal role in enhancing model performance; lastly, attributed prompts achieve the performance of simple class-conditional prompts while utilizing only 5\% of the querying cost of ChatGPT associated with the latter. The data and code are available on \url{https://github.com/yueyu1030/AttrPrompt}.
Generating VectorArt from text prompts is a challenging vision task, requiring diverse yet realistic depictions of the seen as well as unseen entities. However, existing research has been mostly limited to the generation of single objects, rather than comprehensive scenes comprising multiple elements. In response, this work introduces SVGCraft, a novel end-to-end framework for the creation of vector graphics depicting entire scenes from textual descriptions. Utilizing a pre-trained LLM for layout generation from text prompts, this framework introduces a technique for producing masked latents in specified bounding boxes for accurate object placement. It introduces a fusion mechanism for integrating attention maps and employs a diffusion U-Net for coherent composition, speeding up the drawing process. The resulting SVG is optimized using a pre-trained encoder and LPIPS loss with opacity modulation to maximize similarity. Additionally, this work explores the potential of primitive shapes in facilitating canvas completion in constrained environments. Through both qualitative and quantitative assessments, SVGCraft is demonstrated to surpass prior works in abstraction, recognizability, and detail, as evidenced by its performance metrics (CLIP-T: 0.4563, Cosine Similarity: 0.6342, Confusion: 0.66, Aesthetic: 6.7832). The code will be available at https://github.com/ayanban011/SVGCraft.
Weakly supervised segmentation methods have gained significant attention due to their ability to reduce the reliance on costly pixel-level annotations during model training. However, the current weakly supervised nuclei segmentation approaches typically follow a two-stage pseudo-label generation and network training process. The performance of the nuclei segmentation heavily relies on the quality of the generated pseudo-labels, thereby limiting its effectiveness. This paper introduces a novel domain-adaptive weakly supervised nuclei segmentation framework using cross-task interaction strategies to overcome the challenge of pseudo-label generation. Specifically, we utilize weakly annotated data to train an auxiliary detection task, which assists the domain adaptation of the segmentation network. To enhance the efficiency of domain adaptation, we design a consistent feature constraint module integrating prior knowledge from the source domain. Furthermore, we develop pseudo-label optimization and interactive training methods to improve the domain transfer capability. To validate the effectiveness of our proposed method, we conduct extensive comparative and ablation experiments on six datasets. The results demonstrate the superiority of our approach over existing weakly supervised approaches. Remarkably, our method achieves comparable or even better performance than fully supervised methods. Our code will be released in https://github.com/zhangye-zoe/DAWN.
Predicting future trajectories of traffic agents accurately holds substantial importance in various applications such as autonomous driving. Previous methods commonly infer all future steps of an agent either recursively or simultaneously. However, the recursive strategy suffers from the accumulated error, while the simultaneous strategy overlooks the constraints among future steps, resulting in kinematically infeasible predictions. To address these issues, in this paper, we propose G2LTraj, a plug-and-play global-to-local generation approach for trajectory prediction. Specifically, we generate a series of global key steps that uniformly cover the entire future time range. Subsequently, the local intermediate steps between the adjacent key steps are recursively filled in. In this way, we prevent the accumulated error from propagating beyond the adjacent key steps. Moreover, to boost the kinematical feasibility, we not only introduce the spatial constraints among key steps but also strengthen the temporal constraints among the intermediate steps. Finally, to ensure the optimal granularity of key steps, we design a selectable granularity strategy that caters to each predicted trajectory. Our G2LTraj significantly improves the performance of seven existing trajectory predictors across the ETH, UCY and nuScenes datasets. Experimental results demonstrate its effectiveness. Code will be available at https://github.com/Zhanwei-Z/G2LTraj.
In computer-assisted surgery, automatically recognizing anatomical organs is crucial for understanding the surgical scene and providing intraoperative assistance. While machine learning models can identify such structures, their deployment is hindered by the need for labeled, diverse surgical datasets with anatomical annotations. Labeling multiple classes (i.e., organs) in a surgical scene is time-intensive, requiring medical experts. Although synthetically generated images can enhance segmentation performance, maintaining both organ structure and texture during generation is challenging. We introduce a multi-stage approach using diffusion models to generate multi-class surgical datasets with annotations. Our framework improves anatomy awareness by training organ specific models with an inpainting objective guided by binary segmentation masks. The organs are generated with an inference pipeline using pre-trained ControlNet to maintain the organ structure. The synthetic multi-class datasets are constructed through an image composition step, ensuring structural and textural consistency. This versatile approach allows the generation of multi-class datasets from real binary datasets and simulated surgical masks. We thoroughly evaluate the generated datasets on image quality and downstream segmentation, achieving a $15\%$ improvement in segmentation scores when combined with real images. The code is available at https://gitlab.com/nct_tso_public/muli-class-image-synthesis
3D-aware image generation necessitates extensive training data to ensure stable training and mitigate the risk of overfitting. This paper first considers a novel task known as One-shot 3D Generative Domain Adaptation (GDA), aimed at transferring a pre-trained 3D generator from one domain to a new one, relying solely on a single reference image. One-shot 3D GDA is characterized by the pursuit of specific attributes, namely, high fidelity, large diversity, cross-domain consistency, and multi-view consistency. Within this paper, we introduce 3D-Adapter, the first one-shot 3D GDA method, for diverse and faithful generation. Our approach begins by judiciously selecting a restricted weight set for fine-tuning, and subsequently leverages four advanced loss functions to facilitate adaptation. An efficient progressive fine-tuning strategy is also implemented to enhance the adaptation process. The synergy of these three technological components empowers 3D-Adapter to achieve remarkable performance, substantiated both quantitatively and qualitatively, across all desired properties of 3D GDA. Furthermore, 3D-Adapter seamlessly extends its capabilities to zero-shot scenarios, and preserves the potential for crucial tasks such as interpolation, reconstruction, and editing within the latent space of the pre-trained generator. Code will be available at https://github.com/iceli1007/3D-Adapter.
In real-world applications across specialized domains, addressing complex out-of-distribution (OOD) challenges is a common and significant concern. In this study, we concentrate on the task of fine-grained bronze ware dating, a critical aspect in the study of ancient Chinese history, and developed a benchmark dataset named ShiftedBronzes. By extensively expanding the bronze Ding dataset, ShiftedBronzes incorporates two types of bronze ware data and seven types of OOD data, which exhibit distribution shifts commonly encountered in bronze ware dating scenarios. We conduct benchmarking experiments on ShiftedBronzes and five commonly used general OOD datasets, employing a variety of widely adopted post-hoc, pre-trained Vision Large Model (VLM)-based and generation-based OOD detection methods. Through analysis of the experimental results, we validate previous conclusions regarding post-hoc, VLM-based, and generation-based methods, while also highlighting their distinct behaviors on specialized datasets. These findings underscore the unique challenges of applying general OOD detection methods to domain-specific tasks such as bronze ware dating. We hope that the ShiftedBronzes benchmark provides valuable insights into both the field of bronze ware dating and the and the development of OOD detection methods. The dataset and associated code will be available later.
Diffusion models excel at generating high-dimensional data but fall short in training efficiency and representation quality compared to self-supervised methods. We identify a key bottleneck: the underutilization of high-quality, semantically rich representations during training notably slows down convergence. Our systematic analysis reveals a critical representation processing region -- primarily in the early layers -- where semantic and structural pattern learning takes place before generation can occur. To address this, we propose Embedded Representation Warmup (ERW), a plug-and-play framework where in the first stage we get the ERW module serves as a warmup that initializes the early layers of the diffusion model with high-quality, pretrained representations. This warmup minimizes the burden of learning representations from scratch, thereby accelerating convergence and boosting performance. Our theoretical analysis demonstrates that ERW's efficacy depends on its precise integration into specific neural network layers -- termed the representation processing region -- where the model primarily processes and transforms feature representations for later generation. We further establish that ERW not only accelerates training convergence but also enhances representation quality: empirically, our method achieves a 40$\times$ acceleration in training speed compared to REPA, the current state-of-the-art methods. Code is available at https://github.com/LINs-lab/ERW.
Chain-of-Thought (CoT) generation has substantially improved the performance of Large Language Models (LLMs) on complex reasoning tasks, including code generation, data analysis, and exam-style question answering. Despite these advances, purely neural LLMs continue to struggle with elementary logical reasoning problems and lack the determinism, soundness, and reliability characteristic of symbolic reasoning systems. Conversely, classical symbolic methods such as SAT solving and exact cover guarantee correctness and completeness, but require problems to be expressed in highly specialized formal encodings, limiting their applicability to natural language inputs. In this work, we present a synergistic neuro-symbolic framework that bridges this gap by combining neural semantic parsing with deterministic exact cover reasoning. Given a Zebra-style logic puzzle in natural language, an LLM translates entities and constraints into structured tool calls that construct an exact cover instance. A symbolic solver then computes the solution and provides feedback to iteratively refine invalid, under- or overconstrained encodings, exploiting the uniqueness property of Zebra puzzles. We conduct a comprehensive empirical evaluation across multiple parameter scales, post-training paradigms, and LLM families. The results demonstrate that our hybrid approach consistently outperforms strong plain neural baselines, including CoT prompting, as well as recent neuro-symbolic methods.
Prefill-to-Autoregressive Cross-model Transfer (PACT), a form of latent communication between language models, combines a larger model's prompt representations with a smaller model's efficient generation, offering a promising way to balance capability and inference cost. However, existing systems provide limited support for independently evaluating large-small model collaboration, and improved task performance alone does not establish whether the receiver benefits from the sender's information. We introduce PLatour, an open-source PACT framework that connects frozen models through lightweight, zero-initialized linear bridges trained directly with task rewards and supports hybrid-attention architectures. PLatour significantly outperforms open-source baselines on generation tasks and surpasses Mostik's reported results on shared mathematics and coding benchmarks using a substantially smaller sender. However, controlled experiments show that the gains on some tasks can be reproduced by uninformative sender signals, self-communication, or receiver-only training. We find that trainable bridges can act as parameter-efficient adaptation mechanisms without exploiting useful sender information. We therefore propose PACT-Check to quantify how much of a trained PACT system's gain genuinely comes from communication. Finally, we discuss the opportunities and challenges of PACT systems. Code is available at https://github.com/zhenyi4/platour.