Leveraging Large Language Models as Knowledge-Driven Agents for Reliable Retrosynthesis Planning

Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent system that integrates large language models (LLMs) and knowledge graphs (KGs). By leveraging LLMs' powerful capabilities for extracting and recognizing chemical substance names, and storing the extracted data in a structured knowledge graph, our system fully automates the retrieval of relevant literatures, extraction of reaction data, database querying, construction of retrosynthetic pathway trees, further expansion through the retrieval of additional literature and recommendation of optimal reaction pathways. A novel Multi-branched Reaction Pathway Search (MBRPS) algorithm enables the exploration of all pathways, with a particular focus on multi-branched ones, helping LLMs overcome weak reasoning in multi-branched paths. This work represents the first attempt to develop a fully automated retrosynthesis planning agent tailored specially for macromolecules powered by LLMs. Applied to polyimide synthesis, our new approach constructs a retrosynthetic pathway tree with hundreds of pathways and recommends optimized routes, including both known and novel pathways, demonstrating its effectiveness and potential for broader applications.

Faster Vision Mamba is Rebuilt in Minutes via Merged Token Re-training

Vision Mamba (e.g., Vim) has successfully been integrated into computer vision, and token reduction has yielded promising outcomes in Vision Transformers (ViTs). However, token reduction performs less effectively on Vision Mamba compared to ViTs. Pruning informative tokens in Mamba leads to a high loss of key knowledge and bad performance. This makes it not a good solution for enhancing efficiency in Mamba. Token merging, which preserves more token information than pruning, has demonstrated commendable performance in ViTs. Nevertheless, vanilla merging performance decreases as the reduction ratio increases either, failing to maintain the key knowledge in Mamba. Re-training the token-reduced model enhances the performance of Mamba, by effectively rebuilding the key knowledge. Empirically, pruned Vims only drop up to 0.9% accuracy on ImageNet-1K, recovered by our proposed framework R-MeeTo in our main evaluation. We show how simple and effective the fast recovery can be achieved at minute-level, in particular, a 35.9% accuracy spike over 3 epochs of training on Vim-Ti. Moreover, Vim-Ti/S/B are re-trained within 5/7/17 minutes, and Vim-S only drop 1.3% with 1.2x (up to 1.5x) speed up in inference.

Learning Locally, Revising Globally: Global Reviser for Federated Learning with Noisy Labels

The success of most federated learning (FL) methods heavily depends on label quality, which is often inaccessible in real-world scenarios, such as medicine, leading to the federated label-noise (F-LN) problem. In this study, we observe that the global model of FL memorizes the noisy labels slowly. Based on the observations, we propose a novel approach dubbed Global Reviser for Federated Learning with Noisy Labels (FedGR) to enhance the label-noise robustness of FL. In brief, FedGR employs three novel modules to achieve noisy label sniffing and refining, local knowledge revising, and local model regularization. Specifically, the global model is adopted to infer local data proxies for global sample selection and refine incorrect labels. To maximize the utilization of local knowledge, we leverage the global model to revise the local exponential moving average (EMA) model of each client and distill it into the clients' models. Additionally, we introduce a global-to-local representation regularization to mitigate the overfitting of noisy labels. Extensive experiments on three F-LNL benchmarks against seven baseline methods demonstrate the effectiveness of the proposed FedGR.

In-Hand Singulation and Scooping Manipulation with a 5 DOF Tactile Gripper

Manipulation tasks often require a high degree of dexterity, typically necessitating grippers with multiple degrees of freedom (DoF). While a robotic hand equipped with multiple fingers can execute precise and intricate manipulation tasks, the inherent redundancy stemming from its extensive DoF often adds unnecessary complexity. In this paper, we introduce the design of a tactile sensor-equipped gripper with two fingers and five DoF. We present a novel design integrating a GelSight tactile sensor, enhancing sensing capabilities and enabling finer control during specific manipulation tasks. To evaluate the gripper's performance, we conduct experiments involving two challenging tasks: 1) retrieving, singularizing, and classification of various objects embedded in granular media, and 2) executing scooping manipulations of credit cards in confined environments to achieve precise insertion. Our results demonstrate the efficiency of the proposed approach, with a high success rate for singulation and classification tasks, particularly for spherical objects at high as 94.3%, and a 100% success rate for scooping and inserting credit cards.

What's Wrong with Your Code Generated by Large Language Models? An Extensive Study

The increasing development of large language models (LLMs) in code generation has drawn significant attention among researchers. To enhance LLM-based code generation ability, current efforts are predominantly directed towards collecting high-quality datasets and leveraging diverse training technologies. However, there is a notable lack of comprehensive studies examining the limitations and boundaries of these existing methods. To bridge this gap, we conducted an extensive empirical study evaluating the performance of three leading closed-source LLMs and four popular open-source LLMs on three commonly used benchmarks. Our investigation, which evaluated the length, cyclomatic complexity and API number of the generated code, revealed that these LLMs face challenges in generating successful code for more complex problems, and tend to produce code that is shorter yet more complicated as compared to canonical solutions. Additionally, we developed a taxonomy of bugs for incorrect codes that includes three categories and 12 sub-categories, and analyze the root cause for common bug types. Furthermore, to better understand the performance of LLMs in real-world projects, we manually created a real-world benchmark comprising 140 code generation tasks. Our analysis highlights distinct differences in bug distributions between actual scenarios and existing benchmarks. Finally, we propose a novel training-free iterative method that introduces self-critique, enabling LLMs to critique and correct their generated code based on bug types and compiler feedback. Experimental results demonstrate that our approach can significantly mitigate bugs and increase the passing rate by 29.2% after two iterations, indicating substantial potential for LLMs to handle more complex problems.

Unifying Bayesian Flow Networks and Diffusion Models through Stochastic Differential Equations

Bayesian flow networks (BFNs) iteratively refine the parameters, instead of the samples in diffusion models (DMs), of distributions at various noise levels through Bayesian inference. Owing to its differentiable nature, BFNs are promising in modeling both continuous and discrete data, while simultaneously maintaining fast sampling capabilities. This paper aims to understand and enhance BFNs by connecting them with DMs through stochastic differential equations (SDEs). We identify the linear SDEs corresponding to the noise-addition processes in BFNs, demonstrate that BFN's regression losses are aligned with denoise score matching, and validate the sampler in BFN as a first-order solver for the respective reverse-time SDE. Based on these findings and existing recipes of fast sampling in DMs, we propose specialized solvers for BFNs that markedly surpass the original BFN sampler in terms of sample quality with a limited number of function evaluations (e.g., 10) on both image and text datasets. Notably, our best sampler achieves an increase in speed of 5~20 times for free. Our code is available at https://github.com/ML-GSAI/BFN-Solver.

Subspace Defense: Discarding Adversarial Perturbations by Learning a Subspace for Clean Signals

Deep neural networks (DNNs) are notoriously vulnerable to adversarial attacks that place carefully crafted perturbations on normal examples to fool DNNs. To better understand such attacks, a characterization of the features carried by adversarial examples is needed. In this paper, we tackle this challenge by inspecting the subspaces of sample features through spectral analysis. We first empirically show that the features of either clean signals or adversarial perturbations are redundant and span in low-dimensional linear subspaces respectively with minimal overlap, and the classical low-dimensional subspace projection can suppress perturbation features out of the subspace of clean signals. This makes it possible for DNNs to learn a subspace where only features of clean signals exist while those of perturbations are discarded, which can facilitate the distinction of adversarial examples. To prevent the residual perturbations that is inevitable in subspace learning, we propose an independence criterion to disentangle clean signals from perturbations. Experimental results show that the proposed strategy enables the model to inherently suppress adversaries, which not only boosts model robustness but also motivates new directions of effective adversarial defense.

Temporal Knowledge Graph Completion with Time-sensitive Relations in Hypercomplex Space

Temporal knowledge graph completion (TKGC) aims to fill in missing facts within a given temporal knowledge graph at a specific time. Existing methods, operating in real or complex spaces, have demonstrated promising performance in this task. This paper advances beyond conventional approaches by introducing more expressive quaternion representations for TKGC within hypercomplex space. Unlike existing quaternion-based methods, our study focuses on capturing time-sensitive relations rather than time-aware entities. Specifically, we model time-sensitive relations through time-aware rotation and periodic time translation, effectively capturing complex temporal variability. Furthermore, we theoretically demonstrate our method's capability to model symmetric, asymmetric, inverse, compositional, and evolutionary relation patterns. Comprehensive experiments on public datasets validate that our proposed approach achieves state-of-the-art performance in the field of TKGC.

A Survey on Temporal Knowledge Graph: Representation Learning and Applications

Knowledge graphs have garnered significant research attention and are widely used to enhance downstream applications. However, most current studies mainly focus on static knowledge graphs, whose facts do not change with time, and disregard their dynamic evolution over time. As a result, temporal knowledge graphs have attracted more attention because a large amount of structured knowledge exists only within a specific period. Knowledge graph representation learning aims to learn low-dimensional vector embeddings for entities and relations in a knowledge graph. The representation learning of temporal knowledge graphs incorporates time information into the standard knowledge graph framework and can model the dynamics of entities and relations over time. In this paper, we conduct a comprehensive survey of temporal knowledge graph representation learning and its applications. We begin with an introduction to the definitions, datasets, and evaluation metrics for temporal knowledge graph representation learning. Next, we propose a taxonomy based on the core technologies of temporal knowledge graph representation learning methods, and provide an in-depth analysis of different methods in each category. Finally, we present various downstream applications related to the temporal knowledge graphs. In the end, we conclude the paper and have an outlook on the future research directions in this area.

Training Large Language Models for Reasoning through Reverse Curriculum Reinforcement Learning

In this paper, we propose R$^3$: Learning Reasoning through Reverse Curriculum Reinforcement Learning (RL), a novel method that employs only outcome supervision to achieve the benefits of process supervision for large language models. The core challenge in applying RL to complex reasoning is to identify a sequence of actions that result in positive rewards and provide appropriate supervision for optimization. Outcome supervision provides sparse rewards for final results without identifying error locations, whereas process supervision offers step-wise rewards but requires extensive manual annotation. R$^3$ overcomes these limitations by learning from correct demonstrations. Specifically, R$^3$ progressively slides the start state of reasoning from a demonstration's end to its beginning, facilitating easier model exploration at all stages. Thus, R$^3$ establishes a step-wise curriculum, allowing outcome supervision to offer step-level signals and precisely pinpoint errors. Using Llama2-7B, our method surpasses RL baseline on eight reasoning tasks by $4.1$ points on average. Notebaly, in program-based reasoning on GSM8K, it exceeds the baseline by $4.2$ points across three backbone models, and without any extra data, Codellama-7B + R$^3$ performs comparable to larger models or closed-source models.