DiSE: A diffusion probabilistic model for automatic structure elucidation of organic compounds

Automatic structure elucidation is essential for self-driving laboratories as it enables the system to achieve truly autonomous. This capability closes the experimental feedback loop, ensuring that machine learning models receive reliable structure information for real-time decision-making and optimization. Herein, we present DiSE, an end-to-end diffusion-based generative model that integrates multiple spectroscopic modalities, including MS, 13C and 1H chemical shifts, HSQC, and COSY, to achieve automated yet accurate structure elucidation of organic compounds. By learning inherent correlations among spectra through data-driven approaches, DiSE achieves superior accuracy, strong generalization across chemically diverse datasets, and robustness to experimental data despite being trained on calculated spectra. DiSE thus represents a significant advance toward fully automated structure elucidation, with broad potential in natural product research, drug discovery, and self-driving laboratories.

Intent Classification on Low-Resource Languages with Query Similarity Search

Intent classification is an important component of a functional Information Retrieval ecosystem. Many current approaches to intent classification, typically framed as a classification problem, can be problematic as intents are often hard to define and thus data can be difficult and expensive to annotate. The problem is exacerbated when we need to extend the intent classification system to support multiple and in particular low-resource languages. To address this, we propose casting intent classification as a query similarity search problem - we use previous example queries to define an intent, and a query similarity method to classify an incoming query based on the labels of its most similar queries in latent space. With the proposed approach, we are able to achieve reasonable intent classification performance for queries in low-resource languages in a zero-shot setting.

MegaScale-MoE: Large-Scale Communication-Efficient Training of Mixture-of-Experts Models in Production

We present MegaScale-MoE, a production system tailored for the efficient training of large-scale mixture-of-experts (MoE) models. MoE emerges as a promising architecture to scale large language models (LLMs) to unprecedented sizes, thereby enhancing model performance. However, existing MoE training systems experience a degradation in training efficiency, exacerbated by the escalating scale of MoE models and the continuous evolution of hardware. Recognizing the pivotal role of efficient communication in enhancing MoE training, MegaScale-MoE customizes communication-efficient parallelism strategies for attention and FFNs in each MoE layer and adopts a holistic approach to overlap communication with computation at both inter- and intra-operator levels. Additionally, MegaScale-MoE applies communication compression with adjusted communication patterns to lower precision, further improving training efficiency. When training a 352B MoE model on 1,440 NVIDIA Hopper GPUs, MegaScale-MoE achieves a training throughput of 1.41M tokens/s, improving the efficiency by 1.88$\times$ compared to Megatron-LM. We share our operational experience in accelerating MoE training and hope that by offering our insights in system design, this work will motivate future research in MoE systems.

Why Are You Wrong? Counterfactual Explanations for Language Grounding with 3D Objects

Combining natural language and geometric shapes is an emerging research area with multiple applications in robotics and language-assisted design. A crucial task in this domain is object referent identification, which involves selecting a 3D object given a textual description of the target. Variability in language descriptions and spatial relationships of 3D objects makes this a complex task, increasing the need to better understand the behavior of neural network models in this domain. However, limited research has been conducted in this area. Specifically, when a model makes an incorrect prediction despite being provided with a seemingly correct object description, practitioners are left wondering: "Why is the model wrong?". In this work, we present a method answering this question by generating counterfactual examples. Our method takes a misclassified sample, which includes two objects and a text description, and generates an alternative yet similar formulation that would have resulted in a correct prediction by the model. We have evaluated our approach with data from the ShapeTalk dataset along with three distinct models. Our counterfactual examples maintain the structure of the original description, are semantically similar and meaningful. They reveal weaknesses in the description, model bias and enhance the understanding of the models behavior. Theses insights help practitioners to better interact with systems as well as engineers to improve models.

ByteScale: Efficient Scaling of LLM Training with a 2048K Context Length on More Than 12,000 GPUs

Scaling long-context ability is essential for Large Language Models (LLMs). To amortize the memory consumption across multiple devices in long-context training, inter-data partitioning (a.k.a. Data Parallelism) and intra-data partitioning (a.k.a. Context Parallelism) are commonly used. Current training frameworks predominantly treat the two techniques as orthogonal, and establish static communication groups to organize the devices as a static mesh (e.g., a 2D mesh). However, the sequences for LLM training typically vary in lengths, no matter for texts, multi-modalities or reinforcement learning. The mismatch between data heterogeneity and static mesh causes redundant communication and imbalanced computation, degrading the training efficiency. In this work, we introduce ByteScale, an efficient, flexible, and scalable LLM training framework for large-scale mixed training of long and short sequences. The core of ByteScale is a novel parallelism strategy, namely Hybrid Data Parallelism (HDP), which unifies the inter- and intra-data partitioning with a dynamic mesh design. In particular, we build a communication optimizer, which eliminates the redundant communication for short sequences by data-aware sharding and dynamic communication, and further compresses the communication cost for long sequences by selective offloading. Besides, we also develop a balance scheduler to mitigate the imbalanced computation by parallelism-aware data assignment. We evaluate ByteScale with the model sizes ranging from 7B to 141B, context lengths from 256K to 2048K, on a production cluster with more than 12,000 GPUs. Experiment results show that ByteScale outperforms the state-of-the-art training system by up to 7.89x.

Diffusion Models for Tabular Data: Challenges, Current Progress, and Future Directions

In recent years, generative models have achieved remarkable performance across diverse applications, including image generation, text synthesis, audio creation, video generation, and data augmentation. Diffusion models have emerged as superior alternatives to Generative Adversarial Networks (GANs) and Variational Autoencoders (VAEs) by addressing their limitations, such as training instability, mode collapse, and poor representation of multimodal distributions. This success has spurred widespread research interest. In the domain of tabular data, diffusion models have begun to showcase similar advantages over GANs and VAEs, achieving significant performance breakthroughs and demonstrating their potential for addressing unique challenges in tabular data modeling. However, while domains like images and time series have numerous surveys summarizing advancements in diffusion models, there remains a notable gap in the literature for tabular data. Despite the increasing interest in diffusion models for tabular data, there has been little effort to systematically review and summarize these developments. This lack of a dedicated survey limits a clear understanding of the challenges, progress, and future directions in this critical area. This survey addresses this gap by providing a comprehensive review of diffusion models for tabular data. Covering works from June 2015, when diffusion models emerged, to December 2024, we analyze nearly all relevant studies, with updates maintained in a \href{https://github.com/Diffusion-Model-Leiden/awesome-diffusion-models-for-tabular-data}{GitHub repository}. Assuming readers possess foundational knowledge of statistics and diffusion models, we employ mathematical formulations to deliver a rigorous and detailed review, aiming to promote developments in this emerging and exciting area.

P2DFlow: A Protein Ensemble Generative Model with SE(3) Flow Matching

Biological processes, functions, and properties are intricately linked to the ensemble of protein conformations, rather than being solely determined by a single stable conformation. In this study, we have developed P2DFlow, a generative model based on SE(3) flow matching, to predict the structural ensembles of proteins. We specifically designed a valuable prior for the flow process and enhanced the model's ability to distinguish each intermediate state by incorporating an additional dimension to describe the ensemble data, which can reflect the physical laws governing the distribution of ensembles, so that the prior knowledge can effectively guide the generation process. When trained and evaluated on the MD datasets of ATLAS, P2DFlow outperforms other baseline models on extensive experiments, successfully capturing the observable dynamic fluctuations as evidenced in crystal structure and MD simulations. As a potential proxy agent for protein molecular simulation, the high-quality ensembles generated by P2DFlow could significantly aid in understanding protein functions across various scenarios. Code is available at https://github.com/BLEACH366/P2DFlow.

Body-Resonance Human Body Communication

Seamless interaction between Humans and AI-empowered battery-operated miniaturized electronic devices, exponentially transforming the wearable technology industry while forming an anthropomorphic artificial nervous system for distributed computing around the human body, demands high-speed low-power connectivity. If interconnected via radio frequency (RF) based wireless communication techniques, that being radiative, incur substantial absorption losses from the body during non-line-of-sight scenarios and consume higher power (more than 10s of mW). Although as a promising alternative with its non-radiative nature that resulted in 100X improvement in energy efficiency (sub-10 pJ/bit) and better signal confinement, Electro-Quasistatic Human Body Communication (EQS HBC) incurs moderate path loss (60-70 dB), limited data rate (less than 20 Mbps), making it less suitable for applications demanding fast connectivity like HD audio-video streaming, AR-VR-based products, distributed computing with wearable AI devices. Hence, to meet the requirement of energy-efficient connectivity at 100s of Mbps between wearables, we propose Body-Resonance (BR) HBC, which operates in the near-intermediate field and utilizes the transmission-line-like behavior of the body channel to offer 30X improvement in channel capacity. Our work sheds new light on the wireless communication system for wearables with potential to increase the channel gain by 20 dB with a 10X improvement in bandwidth compared to the EQS HBC for communication over on-body channels (whole-body coverage area). Experimentally demonstrating BR HBC, we presented low-loss (40-50 dB) and wide-band (hundreds of MHz) body channels that are 10X less leaky than radiative wireless communication, hence, can revolutionize the design of wireless communication system for several applications with wearables from healthcare, defense, to consumer electronics.

TX-Gen: Multi-Objective Optimization for Sparse Counterfactual Explanations for Time-Series Classification

In time-series classification, understanding model decisions is crucial for their application in high-stakes domains such as healthcare and finance. Counterfactual explanations, which provide insights by presenting alternative inputs that change model predictions, offer a promising solution. However, existing methods for generating counterfactual explanations for time-series data often struggle with balancing key objectives like proximity, sparsity, and validity. In this paper, we introduce TX-Gen, a novel algorithm for generating counterfactual explanations based on the Non-dominated Sorting Genetic Algorithm II (NSGA-II). TX-Gen leverages evolutionary multi-objective optimization to find a diverse set of counterfactuals that are both sparse and valid, while maintaining minimal dissimilarity to the original time series. By incorporating a flexible reference-guided mechanism, our method improves the plausibility and interpretability of the counterfactuals without relying on predefined assumptions. Extensive experiments on benchmark datasets demonstrate that TX-Gen outperforms existing methods in generating high-quality counterfactuals, making time-series models more transparent and interpretable.

Beyond the Veil of Similarity: Quantifying Semantic Continuity in Explainable AI

We introduce a novel metric for measuring semantic continuity in Explainable AI methods and machine learning models. We posit that for models to be truly interpretable and trustworthy, similar inputs should yield similar explanations, reflecting a consistent semantic understanding. By leveraging XAI techniques, we assess semantic continuity in the task of image recognition. We conduct experiments to observe how incremental changes in input affect the explanations provided by different XAI methods. Through this approach, we aim to evaluate the models' capability to generalize and abstract semantic concepts accurately and to evaluate different XAI methods in correctly capturing the model behaviour. This paper contributes to the broader discourse on AI interpretability by proposing a quantitative measure for semantic continuity for XAI methods, offering insights into the models' and explainers' internal reasoning processes, and promoting more reliable and transparent AI systems.