While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from these 'teachers', enabling it to generate novel molecules that conform to the descriptions through various text prompts. We experimentally show that TSMMG remarkably performs in generating molecules meeting complex, natural language-described property requirements across two-, three-, and four-constraint tasks, with an average molecular validity of over 99% and success ratio of 88.08%, 65.27%, and 61.44%, respectively. The model also exhibits adaptability through zero-shot testing, creating molecules that satisfy combinations of properties that have not been encountered. It can comprehend text inputs with various language styles, extending beyond the confines of outlined prompts, as confirmed through empirical validation. Additionally, the knowledge distillation feature of TSMMG contributes to the continuous enhancement of small models, while the innovative approach to dataset construction effectively addresses the issues of data scarcity and quality, which positions TSMMG as a promising tool in the domains of drug discovery and materials science. Code is available at //github.com/HHW-zhou/TSMMG.
Domain experts can play a crucial role in guiding data scientists to optimize machine learning models while ensuring contextual relevance for downstream use. However, in current workflows, such collaboration is challenging due to differing expertise, abstract documentation practices, and lack of access and visibility into low-level implementation artifacts. To address these challenges and enable domain expert participation, we introduce CellSync, a collaboration framework comprising (1) a Jupyter Notebook extension that continuously tracks changes to dataframes and model metrics and (2) a Large Language Model powered visualization dashboard that makes those changes interpretable to domain experts. Through CellSync's cell-level dataset visualization with code summaries, domain experts can interactively examine how individual data and modeling operations impact different data segments. The chat features enable data-centric conversations and targeted feedback to data scientists. Our preliminary evaluation shows that CellSync provides transparency and promotes critical discussions about the intents and implications of data operations.
Of all the vector fields surrounding the minima of recurrent learning setups, the gradient field with its exploding and vanishing updates appears a poor choice for optimization, offering little beyond efficient computability. We seek to improve this suboptimal practice in the context of physics simulations, where backpropagating feedback through many unrolled time steps is considered crucial to acquiring temporally coherent behavior. The alternative vector field we propose follows from two principles: physics simulators, unlike neural networks, have a balanced gradient flow, and certain modifications to the backpropagation pass leave the positions of the original minima unchanged. As any modification of backpropagation decouples forward and backward pass, the rotation-free character of the gradient field is lost. Therefore, we discuss the negative implications of using such a rotational vector field for optimization and how to counteract them. Our final procedure is easily implementable via a sequence of gradient stopping and component-wise comparison operations, which do not negatively affect scalability. Our experiments on three control problems show that especially as we increase the complexity of each task, the unbalanced updates from the gradient can no longer provide the precise control signals necessary while our method still solves the tasks. Our code can be found at //github.com/tum-pbs/StableBPTT.
Autonomous wheeled-legged robots have the potential to transform logistics systems, improving operational efficiency and adaptability in urban environments. Navigating urban environments, however, poses unique challenges for robots, necessitating innovative solutions for locomotion and navigation. These challenges include the need for adaptive locomotion across varied terrains and the ability to navigate efficiently around complex dynamic obstacles. This work introduces a fully integrated system comprising adaptive locomotion control, mobility-aware local navigation planning, and large-scale path planning within the city. Using model-free reinforcement learning (RL) techniques and privileged learning, we develop a versatile locomotion controller. This controller achieves efficient and robust locomotion over various rough terrains, facilitated by smooth transitions between walking and driving modes. It is tightly integrated with a learned navigation controller through a hierarchical RL framework, enabling effective navigation through challenging terrain and various obstacles at high speed. Our controllers are integrated into a large-scale urban navigation system and validated by autonomous, kilometer-scale navigation missions conducted in Zurich, Switzerland, and Seville, Spain. These missions demonstrate the system's robustness and adaptability, underscoring the importance of integrated control systems in achieving seamless navigation in complex environments. Our findings support the feasibility of wheeled-legged robots and hierarchical RL for autonomous navigation, with implications for last-mile delivery and beyond.
Text summarization models have typically focused on optimizing aspects of quality such as fluency, relevance, and coherence, particularly in the context of news articles. However, summarization models are increasingly being used to summarize diverse sources of text, such as social media data, that encompass a wide demographic user base. It is thus crucial to assess not only the quality of the generated summaries, but also the extent to which they can fairly represent the opinions of diverse social groups. Position bias, a long-known issue in news summarization, has received limited attention in the context of social multi-document summarization. We deeply investigate this phenomenon by analyzing the effect of group ordering in input documents when summarizing tweets from three distinct linguistic communities: African-American English, Hispanic-aligned Language, and White-aligned Language. Our empirical analysis shows that although the textual quality of the summaries remains consistent regardless of the input document order, in terms of fairness, the results vary significantly depending on how the dialect groups are presented in the input data. Our results suggest that position bias manifests differently in social multi-document summarization, severely impacting the fairness of summarization models.
Image and multimodal machine learning tasks are very challenging to solve in the case of poorly distributed data. In particular, data availability and privacy restrictions exacerbate these hurdles in the medical domain. The state of the art in image generation quality is held by Latent Diffusion models, making them prime candidates for tackling this problem. However, a few key issues still need to be solved, such as the difficulty in generating data from under-represented classes and a slow inference process. To mitigate these issues, we propose a new method for image augmentation in long-tailed data based on leveraging the rich latent space of pre-trained Stable Diffusion Models. We create a modified separable latent space to mix head and tail class examples. We build this space via Iterated Learning of underlying sparsified embeddings, which we apply to task-specific saliency maps via a K-NN approach. Code is available at //github.com/SugarFreeManatee/Feature-Space-Augmentation-and-Iterated-Learning
Art reinterpretation is the practice of creating a variation of a reference work, making a paired artwork that exhibits a distinct artistic style. We ask if such an image pair can be used to customize a generative model to capture the demonstrated stylistic difference. We propose Pair Customization, a new customization method that learns stylistic difference from a single image pair and then applies the acquired style to the generation process. Unlike existing methods that learn to mimic a single concept from a collection of images, our method captures the stylistic difference between paired images. This allows us to apply a stylistic change without overfitting to the specific image content in the examples. To address this new task, we employ a joint optimization method that explicitly separates the style and content into distinct LoRA weight spaces. We optimize these style and content weights to reproduce the style and content images while encouraging their orthogonality. During inference, we modify the diffusion process via a new style guidance based on our learned weights. Both qualitative and quantitative experiments show that our method can effectively learn style while avoiding overfitting to image content, highlighting the potential of modeling such stylistic differences from a single image pair.
Advancements in model algorithms, the growth of foundational models, and access to high-quality datasets have propelled the evolution of Artificial Intelligence Generated Content (AIGC). Despite its notable successes, AIGC still faces hurdles such as updating knowledge, handling long-tail data, mitigating data leakage, and managing high training and inference costs. Retrieval-Augmented Generation (RAG) has recently emerged as a paradigm to address such challenges. In particular, RAG introduces the information retrieval process, which enhances the generation process by retrieving relevant objects from available data stores, leading to higher accuracy and better robustness. In this paper, we comprehensively review existing efforts that integrate RAG technique into AIGC scenarios. We first classify RAG foundations according to how the retriever augments the generator, distilling the fundamental abstractions of the augmentation methodologies for various retrievers and generators. This unified perspective encompasses all RAG scenarios, illuminating advancements and pivotal technologies that help with potential future progress. We also summarize additional enhancements methods for RAG, facilitating effective engineering and implementation of RAG systems. Then from another view, we survey on practical applications of RAG across different modalities and tasks, offering valuable references for researchers and practitioners. Furthermore, we introduce the benchmarks for RAG, discuss the limitations of current RAG systems, and suggest potential directions for future research. Github: //github.com/PKU-DAIR/RAG-Survey.
Learned sparse retrieval systems aim to combine the effectiveness of contextualized language models with the scalability of conventional data structures such as inverted indexes. Nevertheless, the indexes generated by these systems exhibit significant deviations from the ones that use traditional retrieval models, leading to a discrepancy in the performance of existing query optimizations that were specifically developed for traditional structures. These disparities arise from structural variations in query and document statistics, including sub-word tokenization, leading to longer queries, smaller vocabularies, and different score distributions within posting lists. This paper introduces Block-Max Pruning (BMP), an innovative dynamic pruning strategy tailored for indexes arising in learned sparse retrieval environments. BMP employs a block filtering mechanism to divide the document space into small, consecutive document ranges, which are then aggregated and sorted on the fly, and fully processed only as necessary, guided by a defined safe early termination criterion or based on approximate retrieval requirements. Through rigorous experimentation, we show that BMP substantially outperforms existing dynamic pruning strategies, offering unparalleled efficiency in safe retrieval contexts and improved tradeoffs between precision and efficiency in approximate retrieval tasks.
We define a framework for incorporating alternation-free fixpoint logics into the dual-adjunction setup for coalgebraic modal logics. We achieve this by using order-enriched categories. We give a least-solution semantics as well as an initial algebra semantics, and prove they are equivalent. We also show how to place the alternation-free coalgebraic $\mu$-calculus in this framework, as well as PDL and a logic with a probabilistic dynamic modality.
We introduce a generic framework that reduces the computational cost of object detection while retaining accuracy for scenarios where objects with varied sizes appear in high resolution images. Detection progresses in a coarse-to-fine manner, first on a down-sampled version of the image and then on a sequence of higher resolution regions identified as likely to improve the detection accuracy. Built upon reinforcement learning, our approach consists of a model (R-net) that uses coarse detection results to predict the potential accuracy gain for analyzing a region at a higher resolution and another model (Q-net) that sequentially selects regions to zoom in. Experiments on the Caltech Pedestrians dataset show that our approach reduces the number of processed pixels by over 50% without a drop in detection accuracy. The merits of our approach become more significant on a high resolution test set collected from YFCC100M dataset, where our approach maintains high detection performance while reducing the number of processed pixels by about 70% and the detection time by over 50%.