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Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We present LLM4Mat-Bench, the largest benchmark to date for evaluating the performance of LLMs in predicting the properties of crystalline materials. LLM4Mat-Bench contains about 1.9M crystal structures in total, collected from 10 publicly available materials data sources, and 45 distinct properties. LLM4Mat-Bench features different input modalities: crystal composition, CIF, and crystal text description, with 4.7M, 615.5M, and 3.1B tokens in total for each modality, respectively. We use LLM4Mat-Bench to fine-tune models with different sizes, including LLM-Prop and MatBERT, and provide zero-shot and few-shot prompts to evaluate the property prediction capabilities of LLM-chat-like models, including Llama, Gemma, and Mistral. The results highlight the challenges of general-purpose LLMs in materials science and the need for task-specific predictive models and task-specific instruction-tuned LLMs in materials property prediction.

Large language models (LLMs) represent a groundbreaking advancement in the domain of natural language processing due to their impressive reasoning abilities. Recently, there has been considerable interest in increasing the context lengths for these models to enhance their applicability to complex tasks. However, at long context lengths and large batch sizes, the key-value (KV) cache, which stores the attention keys and values, emerges as the new bottleneck in memory usage during inference. To address this, we propose Eigen Attention, which performs the attention operation in a low-rank space, thereby reducing the KV cache memory overhead. Our proposed approach is orthogonal to existing KV cache compression techniques and can be used synergistically with them. Through extensive experiments over OPT, MPT, and Llama model families, we demonstrate that Eigen Attention results in up to 40% reduction in KV cache sizes and up to 60% reduction in attention operation latency with minimal drop in performance. Code is available at //github.com/UtkarshSaxena1/EigenAttn.

The emergence of large language models (LLMs) relies heavily on distributed training strategies, among which pipeline parallelism plays a crucial role. As LLMs' training sequence length extends to 32k or even 128k, the current pipeline parallel methods face severe bottlenecks, including high memory footprints and substantial pipeline bubbles, greatly hindering model scalability and training throughput. To enhance memory efficiency and training throughput, in this work, we introduce an efficient sequence-level one-forward-one-backward (1F1B) pipeline scheduling method tailored for training LLMs on long sequences named Seq1F1B. Seq1F1B decomposes batch-level schedulable units into finer sequence-level units, reducing bubble size and memory footprint. Considering that Seq1F1B may produce slight extra bubbles if sequences are split evenly, we design a computation-wise strategy to partition input sequences and mitigate this side effect. Compared to competitive pipeline baseline methods such as Megatron 1F1B pipeline parallelism, our method achieves higher training throughput with less memory footprint. Notably, Seq1F1B efficiently trains a LLM with 30B parameters on sequences up to 64k using 64 NVIDIA A100 GPUs without recomputation strategies, a feat unachievable with existing methods. Our source code is based on Megatron-LM, and now is avaiable at: //github.com/MayDomine/Seq1F1B.git.

Large Language Models (LLMs) have become essential in advancing natural language processing (NLP) tasks, but their sequential token generation limits inference speed. Multi-Draft Speculative Decoding (MDSD) offers a promising solution by using a smaller draft model to generate multiple token sequences, which the target LLM verifies in parallel. However, current heuristic approaches, such as Recursive Rejection Sampling (RRS), suffer from low acceptance rates in subsequent drafts, limiting the advantages of using multiple drafts. Meanwhile, Optimal Transport with Membership Cost (OTM) can theoretically improve acceptance rates, but its computational cost is too high for real-time use. We present SpecHub, a novel, efficient sampling-verification method for MDSD that improves acceptance rates with only linear computational overhead. By simplifying the OTM problem into a compact Linear Programming model, SpecHub significantly reduces computational complexity. It further accelerates sampling by leveraging a sparse joint distribution, focusing computation on high-probability token sequences. In extensive experiments, Spechub consistently generates 0.05-0.27 and 0.02-0.16 more tokens per step than RRS and RRS without replacement. We attach our code at \url{//github.com/MasterGodzilla/Speculative_decoding_OT}.

Large language models (LLMs) have shown remarkable performance across various tasks, yet their ability to handle long-context reading remains challenging. This study explores the effectiveness of leveraging high-quality academic peer review data for fine-tuning LLMs to enhance their long-context capabilities. We compare the Direct Preference Optimization (DPO) method with the Supervised Fine-Tuning (SFT) method, demonstrating DPO's superiority and data efficiency. Our experiments show that the fine-tuned model achieves a 4.04-point improvement over phi-3 and a 2.6\% increase on the Qasper benchmark using only 2000 samples. Despite facing limitations in data scale and processing costs, this study underscores the potential of DPO and high-quality data in advancing LLM performance. Additionally, the zero-shot benchmark results indicate that aggregated high-quality human reviews are overwhelmingly preferred over LLM-generated responses, even for the most capable models like GPT-4o. This suggests that high-quality human reviews are extremely rich in information, reasoning, and long-context retrieval, capabilities that even the most advanced models have not fully captured. These findings highlight the high utility of leveraging human reviews to further advance the field.

Recently, there has been a significant upsurge of interest in leveraging large language models (LLMs) to assist scientific discovery. However, most LLMs only focus on general science, while they lack domain-specific knowledge, such as chemical molecules and amino acid sequences. To bridge these gaps, we introduce SciDFM, a mixture-of-experts LLM, which is trained from scratch and is able to conduct college-level scientific reasoning and understand molecules and amino acid sequences. We collect a large-scale training corpus containing numerous scientific papers and books from different disciplines as well as data from domain-specific databases. We further fine-tune the pre-trained model on lots of instruction data to improve performances on downstream benchmarks. From experiment results, we show that SciDFM achieves strong performance on general scientific benchmarks such as SciEval and SciQ, and it reaches a SOTA performance on domain-specific benchmarks among models of similar size. We further analyze the expert layers and show that the results of expert selection vary with data from different disciplines. To benefit the broader research community, we open-source SciDFM at //huggingface.co/OpenDFM/SciDFM-MoE-A5.6B-v1.0.

Surgical instrument segmentation (SIS) is pivotal for robotic-assisted minimally invasive surgery, assisting surgeons by identifying surgical instruments in endoscopic video frames. Recent unsupervised surgical instrument segmentation (USIS) methods primarily rely on pseudo-labels derived from low-level features such as color and optical flow, but these methods show limited effectiveness and generalizability in complex and unseen endoscopic scenarios. In this work, we propose a label-free unsupervised model featuring a novel module named Multi-View Normalized Cutter (m-NCutter). Different from previous USIS works, our model is trained using a graph-cutting loss function that leverages patch affinities for supervision, eliminating the need for pseudo-labels. The framework adaptively determines which affinities from which levels should be prioritized. Therefore, the low- and high-level features and their affinities are effectively integrated to train a label-free unsupervised model, showing superior effectiveness and generalization ability. We conduct comprehensive experiments across multiple SIS datasets to validate our approach's state-of-the-art (SOTA) performance, robustness, and exceptional potential as a pre-trained model. Our code is released at //github.com/MingyuShengSMY/AMNCutter.

The emergence of large language models (LLMs) has substantially influenced natural language processing, demonstrating exceptional results across various tasks. In this study, we employ ``Introspective Tips" to facilitate LLMs in self-optimizing their decision-making. By introspectively examining trajectories, LLM refines its policy by generating succinct and valuable tips. Our method enhances the agent's performance in both few-shot and zero-shot learning situations by considering three essential scenarios: learning from the agent's past experiences, integrating expert demonstrations, and generalizing across diverse games. Importantly, we accomplish these improvements without fine-tuning the LLM parameters; rather, we adjust the prompt to generalize insights from the three aforementioned situations. Our framework not only supports but also emphasizes the advantage of employing LLM in in-contxt decision-making. Experiments involving over 100 games in TextWorld illustrate the superior performance of our approach.

Generative commonsense reasoning which aims to empower machines to generate sentences with the capacity of reasoning over a set of concepts is a critical bottleneck for text generation. Even the state-of-the-art pre-trained language generation models struggle at this task and often produce implausible and anomalous sentences. One reason is that they rarely consider incorporating the knowledge graph which can provide rich relational information among the commonsense concepts. To promote the ability of commonsense reasoning for text generation, we propose a novel knowledge graph augmented pre-trained language generation model KG-BART, which encompasses the complex relations of concepts through the knowledge graph and produces more logical and natural sentences as output. Moreover, KG-BART can leverage the graph attention to aggregate the rich concept semantics that enhances the model generalization on unseen concept sets. Experiments on benchmark CommonGen dataset verify the effectiveness of our proposed approach by comparing with several strong pre-trained language generation models, particularly KG-BART outperforms BART by 5.80, 4.60, in terms of BLEU-3, 4. Moreover, we also show that the generated context by our model can work as background scenarios to benefit downstream commonsense QA tasks.

Recurrent neural nets (RNN) and convolutional neural nets (CNN) are widely used on NLP tasks to capture the long-term and local dependencies, respectively. Attention mechanisms have recently attracted enormous interest due to their highly parallelizable computation, significantly less training time, and flexibility in modeling dependencies. We propose a novel attention mechanism in which the attention between elements from input sequence(s) is directional and multi-dimensional (i.e., feature-wise). A light-weight neural net, "Directional Self-Attention Network (DiSAN)", is then proposed to learn sentence embedding, based solely on the proposed attention without any RNN/CNN structure. DiSAN is only composed of a directional self-attention with temporal order encoded, followed by a multi-dimensional attention that compresses the sequence into a vector representation. Despite its simple form, DiSAN outperforms complicated RNN models on both prediction quality and time efficiency. It achieves the best test accuracy among all sentence encoding methods and improves the most recent best result by 1.02% on the Stanford Natural Language Inference (SNLI) dataset, and shows state-of-the-art test accuracy on the Stanford Sentiment Treebank (SST), Multi-Genre natural language inference (MultiNLI), Sentences Involving Compositional Knowledge (SICK), Customer Review, MPQA, TREC question-type classification and Subjectivity (SUBJ) datasets.