Ranking consistently emerges as a primary focus in information retrieval research. Retrieval and ranking models serve as the foundation for numerous applications, including web search, open domain QA, enterprise domain QA, and text-based recommender systems. Typically, these models undergo training on triplets consisting of binary relevance assignments, comprising one positive and one negative passage. However, their utilization involves a context where a significantly more nuanced understanding of relevance is necessary, especially when re-ranking a large pool of potentially relevant passages. Although collecting positive examples through user feedback like impressions or clicks is straightforward, identifying suitable negative pairs from a vast pool of possibly millions or even billions of documents possess a greater challenge. Generating a substantial number of negative pairs is often necessary to maintain the high quality of the model. Several approaches have been suggested in literature to tackle the issue of selecting suitable negative pairs from an extensive corpus. This study focuses on explaining the crucial role of hard negatives in the training process of cross-encoder models, specifically aiming to explain the performance gains observed with hard negative sampling compared to random sampling. We have developed a robust hard negative mining technique for efficient training of cross-encoder re-rank models on an enterprise dataset which has domain specific context. We provide a novel perspective to enhance retrieval models, ultimately influencing the performance of advanced LLM systems like Retrieval-Augmented Generation (RAG) and Reasoning and Action Agents (ReAct). The proposed approach demonstrates that learning both similarity and dissimilarity simultaneously with cross-encoders improves performance of retrieval systems.

Laboratory accidents pose significant risks to human life and property, underscoring the importance of robust safety protocols. Despite advancements in safety training, laboratory personnel may still unknowingly engage in unsafe practices. With the increasing reliance on large language models (LLMs) for guidance in various fields, including laboratory settings, there is a growing concern about their reliability in critical safety-related decision-making. Unlike trained human researchers, LLMs lack formal lab safety education, raising questions about their ability to provide safe and accurate guidance. Existing research on LLM trustworthiness primarily focuses on issues such as ethical compliance, truthfulness, and fairness but fails to fully cover safety-critical real-world applications, like lab safety. To address this gap, we propose the Laboratory Safety Benchmark (LabSafety Bench), a comprehensive evaluation framework based on a new taxonomy aligned with Occupational Safety and Health Administration (OSHA) protocols. This benchmark includes 765 multiple-choice questions verified by human experts, assessing LLMs and vision language models (VLMs) performance in lab safety contexts. Our evaluations demonstrate that while GPT-4o outperforms human participants, it is still prone to critical errors, highlighting the risks of relying on LLMs in safety-critical environments. Our findings emphasize the need for specialized benchmarks to accurately assess the trustworthiness of LLMs in real-world safety applications.

Alignment of large language models (LLMs) involves training models on preference-contrastive output pairs to adjust their responses according to human preferences. To obtain such contrastive pairs, traditional methods like RLHF and RLAIF rely on limited contrasting patterns, such as varying model variants or decoding temperatures. This singularity leads to two issues: (1) alignment is not comprehensive; and thereby (2) models are susceptible to jailbreaking attacks. To address these issues, we investigate how to construct more comprehensive and diversified contrasting patterns to enhance preference data (RQ1) and verify the impact of the diversification of contrasting patterns on model alignment (RQ2). For RQ1, we propose PopAlign, a framework that integrates diversified contrasting patterns across the prompt, model, and pipeline levels, introducing six contrasting strategies that do not require additional feedback labeling procedures. Regarding RQ2, we conduct thorough experiments demonstrating that PopAlign significantly outperforms existing methods, leading to more comprehensive alignment.

Underwater mine detection with deep learning suffers from limitations due to the scarcity of real-world data. This scarcity leads to overfitting, where models perform well on training data but poorly on unseen data. This paper proposes a Syn2Real (Synthetic to Real) domain generalization approach using diffusion models to address this challenge. We demonstrate that synthetic data generated with noise by DDPM and DDIM models, even if not perfectly realistic, can effectively augment real-world samples for training. The residual noise in the final sampled images improves the model's ability to generalize to real-world data with inherent noise and high variation. The baseline Mask-RCNN model when trained on a combination of synthetic and original training datasets, exhibited approximately a 60% increase in Average Precision (AP) compared to being trained solely on the original training data. This significant improvement highlights the potential of Syn2Real domain generalization for underwater mine detection tasks.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.

Predicting price spikes in critical metals such as Cobalt, Copper, Magnesium, and Nickel is crucial for mitigating economic risks associated with global trends like the energy transition and reshoring of manufacturing. While traditional models have focused on regression-based approaches, our work introduces a neurosymbolic ensemble framework that integrates multiple neural models with symbolic error detection and correction rules. This framework is designed to enhance predictive accuracy by correcting individual model errors and offering interpretability through rule-based explanations. We show that our method provides up to 6.42% improvement in precision, 29.41% increase in recall at 13.24% increase in F1 over the best performing neural models. Further, our method, as it is based on logical rules, has the benefit of affording an explanation as to which combination of neural models directly contribute to a given prediction.

Compared to the micro continuum robots that use traditional manufacturing technology, the micro fabricated continuum robots are different in terms of the application of smart materials, additive manufacturing process, and physical field control. However, the existing geometrical prediction models of the micro continuum robots still follow the model frameworks designed for their larger counterparts, which is inconsistent with the real geometrical transformation principle of micro fabricated continuum robots. In this paper, we present a universal geometrical prediction method for the geometry transformation of the micro fabricated continuum robots based on their material properties and the displacement of the stress points. By discretizing of the micro fabricated continuum structure and applying force constraints between adjacent points to simulate material properties, formulations and simulations are demonstrated to prove the feasibility and effectiveness of the proposed method. Three micro fabricated continuum robots driven through different external field forces are investigated to show two superiorities: the geometrical deformation of a micro fabricated continuum robot under external disturbances can be predicted, and a targeted geometry can be shaped by predicting the sequence and directions of external forces. This pioneer research has contributed to promote understanding and operation of micro fabricated continuum robots and their deformation both from theoretical aspect and real experimental operations.

Large Language Models (LLMs) have recently demonstrated remarkable performance in general tasks across various fields. However, their effectiveness within specific domains such as drug development remains challenges. To solve these challenges, we introduce \textbf{Y-Mol}, forming a well-established LLM paradigm for the flow of drug development. Y-Mol is a multiscale biomedical knowledge-guided LLM designed to accomplish tasks across lead compound discovery, pre-clinic, and clinic prediction. By integrating millions of multiscale biomedical knowledge and using LLaMA2 as the base LLM, Y-Mol augments the reasoning capability in the biomedical domain by learning from a corpus of publications, knowledge graphs, and expert-designed synthetic data. The capability is further enriched with three types of drug-oriented instructions: description-based prompts from processed publications, semantic-based prompts for extracting associations from knowledge graphs, and template-based prompts for understanding expert knowledge from biomedical tools. Besides, Y-Mol offers a set of LLM paradigms that can autonomously execute the downstream tasks across the entire process of drug development, including virtual screening, drug design, pharmacological properties prediction, and drug-related interaction prediction. Our extensive evaluations of various biomedical sources demonstrate that Y-Mol significantly outperforms general-purpose LLMs in discovering lead compounds, predicting molecular properties, and identifying drug interaction events.

Molecular property prediction is a crucial step in many modern-day scientific applications including drug discovery and energy storage material design. Despite the availability of numerous machine learning models for this task, we are lacking in models that provide both high accuracies and interpretability of the predictions. We introduce the FragNet architecture, a graph neural network not only capable of achieving prediction accuracies comparable to the current state-of-the-art models, but also able to provide insight on four levels of molecular substructures. This model enables understanding of which atoms, bonds, molecular fragments, and molecular fragment connections are critical in the prediction of a given molecular property. The ability to interpret the importance of connections between fragments is of particular interest for molecules which have substructures that are not connected with regular covalent bonds. The interpretable capabilities of FragNet are key to gaining scientific insights from the model's learned patterns between molecular structure and molecular properties.

This paper explores a variation of the Traveling Salesperson Problem, where the agent places a circular obstacle next to each node once it visits it. Referred to as the Traveling Salesperson Problem with Circle Placement (TSP-CP), the aim is to maximize the obstacle radius for which a valid closed tour exists and then minimize the tour cost. The TSP-CP finds relevance in various real-world applications, such as harvesting, quarrying, and open-pit mining. We propose several novel solvers to address the TSP-CP, its variant tailored for Dubins vehicles, and a crucial subproblem known as the Traveling Salesperson Problem on self-deleting graphs (TSP-SD). Our extensive experimental results show that the proposed solvers outperform the current state-of-the-art on related problems in solution quality.