BAMBOO: a predictive and transferable machine learning force field framework for liquid electrolyte development

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm$^3$ on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

TrustLLM: Trustworthiness in Large Language Models

Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. Therefore, ensuring the trustworthiness of LLMs emerges as an important topic. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and utility (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Finally, we emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. Knowing the specific trustworthy technologies that have been employed is crucial for analyzing their effectiveness.

M2ORT: Many-To-One Regression Transformer for Spatial Transcriptomics Prediction from Histopathology Images

The advancement of Spatial Transcriptomics (ST) has facilitated the spatially-aware profiling of gene expressions based on histopathology images. Although ST data offers valuable insights into the micro-environment of tumors, its acquisition cost remains expensive. Therefore, directly predicting the ST expressions from digital pathology images is desired. Current methods usually adopt existing regression backbones for this task, which ignore the inherent multi-scale hierarchical data structure of digital pathology images. To address this limit, we propose M2ORT, a many-to-one regression Transformer that can accommodate the hierarchical structure of the pathology images through a decoupled multi-scale feature extractor. Different from traditional models that are trained with one-to-one image-label pairs, M2ORT accepts multiple pathology images of different magnifications at a time to jointly predict the gene expressions at their corresponding common ST spot, aiming at learning a many-to-one relationship through training. We have tested M2ORT on three public ST datasets and the experimental results show that M2ORT can achieve state-of-the-art performance with fewer parameters and floating-point operations (FLOPs). The code is available at: https://github.com/Dootmaan/M2ORT/.

FlightLLM: Efficient Large Language Model Inference with a Complete Mapping Flow on FPGAs

Transformer-based Large Language Models (LLMs) have made a significant impact on various domains. However, LLMs' efficiency suffers from both heavy computation and memory overheads. Compression techniques like sparsification and quantization are commonly used to mitigate the gap between LLM's computation/memory overheads and hardware capacity. However, existing GPU and transformer-based accelerators cannot efficiently process compressed LLMs, due to the following unresolved challenges: low computational efficiency, underutilized memory bandwidth, and large compilation overheads. This paper proposes FlightLLM, enabling efficient LLMs inference with a complete mapping flow on FPGAs. In FlightLLM, we highlight an innovative solution that the computation and memory overhead of LLMs can be solved by utilizing FPGA-specific resources (e.g., DSP48 and heterogeneous memory hierarchy). We propose a configurable sparse DSP chain to support different sparsity patterns with high computation efficiency. Second, we propose an always-on-chip decode scheme to boost memory bandwidth with mixed-precision support. Finally, to make FlightLLM available for real-world LLMs, we propose a length adaptive compilation method to reduce the compilation overhead. Implemented on the Xilinx Alveo U280 FPGA, FlightLLM achieves 6.0$\times$ higher energy efficiency and 1.8$\times$ better cost efficiency against commercial GPUs (e.g., NVIDIA V100S) on modern LLMs (e.g., LLaMA2-7B) using vLLM and SmoothQuant under the batch size of one. FlightLLM beats NVIDIA A100 GPU with 1.2$\times$ higher throughput using the latest Versal VHK158 FPGA.

LLM360: Towards Fully Transparent Open-Source LLMs

The recent surge in open-source Large Language Models (LLMs), such as LLaMA, Falcon, and Mistral, provides diverse options for AI practitioners and researchers. However, most LLMs have only released partial artifacts, such as the final model weights or inference code, and technical reports increasingly limit their scope to high-level design choices and surface statistics. These choices hinder progress in the field by degrading transparency into the training of LLMs and forcing teams to rediscover many details in the training process. We present LLM360, an initiative to fully open-source LLMs, which advocates for all training code and data, model checkpoints, and intermediate results to be made available to the community. The goal of LLM360 is to support open and collaborative AI research by making the end-to-end LLM training process transparent and reproducible by everyone. As a first step of LLM360, we release two 7B parameter LLMs pre-trained from scratch, Amber and CrystalCoder, including their training code, data, intermediate checkpoints, and analyses (at https://www.llm360.ai). We are committed to continually pushing the boundaries of LLMs through this open-source effort. More large-scale and stronger models are underway and will be released in the future.

Rethinking Multiple Instance Learning for Whole Slide Image Classification: A Bag-Level Classifier is a Good Instance-Level Teacher

Multiple Instance Learning (MIL) has demonstrated promise in Whole Slide Image (WSI) classification. However, a major challenge persists due to the high computational cost associated with processing these gigapixel images. Existing methods generally adopt a two-stage approach, comprising a non-learnable feature embedding stage and a classifier training stage. Though it can greatly reduce the memory consumption by using a fixed feature embedder pre-trained on other domains, such scheme also results in a disparity between the two stages, leading to suboptimal classification accuracy. To address this issue, we propose that a bag-level classifier can be a good instance-level teacher. Based on this idea, we design Iteratively Coupled Multiple Instance Learning (ICMIL) to couple the embedder and the bag classifier at a low cost. ICMIL initially fix the patch embedder to train the bag classifier, followed by fixing the bag classifier to fine-tune the patch embedder. The refined embedder can then generate better representations in return, leading to a more accurate classifier for the next iteration. To realize more flexible and more effective embedder fine-tuning, we also introduce a teacher-student framework to efficiently distill the category knowledge in the bag classifier to help the instance-level embedder fine-tuning. Thorough experiments were conducted on four distinct datasets to validate the effectiveness of ICMIL. The experimental results consistently demonstrate that our method significantly improves the performance of existing MIL backbones, achieving state-of-the-art results. The code is available at: https://github.com/Dootmaan/ICMIL/tree/confidence_based

PolyThrottle: Energy-efficient Neural Network Inference on Edge Devices

As neural networks (NN) are deployed across diverse sectors, their energy demand correspondingly grows. While several prior works have focused on reducing energy consumption during training, the continuous operation of ML-powered systems leads to significant energy use during inference. This paper investigates how the configuration of on-device hardware-elements such as GPU, memory, and CPU frequency, often neglected in prior studies, affects energy consumption for NN inference with regular fine-tuning. We propose PolyThrottle, a solution that optimizes configurations across individual hardware components using Constrained Bayesian Optimization in an energy-conserving manner. Our empirical evaluation uncovers novel facets of the energy-performance equilibrium showing that we can save up to 36 percent of energy for popular models. We also validate that PolyThrottle can quickly converge towards near-optimal settings while satisfying application constraints.

Redco: A Lightweight Tool to Automate Distributed Training of LLMs on Any GPU/TPUs

The recent progress of AI can be largely attributed to large language models (LLMs). However, their escalating memory requirements introduce challenges for machine learning (ML) researchers and engineers. Addressing this requires developers to partition a large model to distribute it across multiple GPUs or TPUs. This necessitates considerable coding and intricate configuration efforts with existing model parallel tools, such as Megatron-LM, DeepSpeed, and Alpa. These tools require users' expertise in machine learning systems (MLSys), creating a bottleneck in LLM development, particularly for developers without MLSys background. In this work, we present Redco, a lightweight and user-friendly tool crafted to automate distributed training and inference for LLMs, as well as to simplify ML pipeline development. The design of Redco emphasizes two key aspects. Firstly, to automate model parallism, our study identifies two straightforward rules to generate tensor parallel strategies for any given LLM. Integrating these rules into Redco facilitates effortless distributed LLM training and inference, eliminating the need of additional coding or complex configurations. We demonstrate the effectiveness by applying Redco on a set of LLM architectures, such as GPT-J, LLaMA, T5, and OPT, up to the size of 66B. Secondly, we propose a mechanism that allows for the customization of diverse ML pipelines through the definition of merely three functions, eliminating redundant and formulaic code like multi-host related processing. This mechanism proves adaptable across a spectrum of ML algorithms, from foundational language modeling to complex algorithms like meta-learning and reinforcement learning. Consequently, Redco implementations exhibit much fewer code lines compared to their official counterparts.