SUT: Active Defects Probing for Transcompiler Models

Automatic Program translation has enormous application value and hence has been attracting significant interest from AI researchers. However, we observe that current program translation models still make elementary syntax errors, particularly, when the target language does not have syntax elements in the source language. Metrics like BLUE, CodeBLUE and computation accuracy may not expose these issues. In this paper we introduce a new metrics for programming language translation and these metrics address these basic syntax errors. We develop a novel active defects probing suite called Syntactic Unit Tests (SUT) which includes a highly interpretable evaluation harness for accuracy and test scoring. Experiments have shown that even powerful models like ChatGPT still make mistakes on these basic unit tests. Specifically, compared to previous program translation task evaluation dataset, its pass rate on our unit tests has decreased by 26.15%. Further our evaluation harness reveal syntactic element errors in which these models exhibit deficiencies.

Protein 3D Graph Structure Learning for Robust Structure-based Protein Property Prediction

Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimation. The existing methods highly rely on experimental protein structure data and fail in scenarios where these data are unavailable. Predicted protein structures from AI tools (e.g., AlphaFold2) were utilized as alternatives. However, we observed that current practices, which simply employ accurately predicted structures during inference, suffer from notable degradation in prediction accuracy. While similar phenomena have been extensively studied in general fields (e.g., Computer Vision) as model robustness, their impact on protein property prediction remains unexplored. In this paper, we first investigate the reason behind the performance decrease when utilizing predicted structures, attributing it to the structure embedding bias from the perspective of structure representation learning. To study this problem, we identify a Protein 3D Graph Structure Learning Problem for Robust Protein Property Prediction (PGSL-RP3), collect benchmark datasets, and present a protein Structure embedding Alignment Optimization framework (SAO) to mitigate the problem of structure embedding bias between the predicted and experimental protein structures. Extensive experiments have shown that our framework is model-agnostic and effective in improving the property prediction of both predicted structures and experimental structures. The benchmark datasets and codes will be released to benefit the community.

Co-modeling the Sequential and Graphical Routes for Peptide Representation Learning

Peptides are formed by the dehydration condensation of multiple amino acids. The primary structure of a peptide can be represented either as an amino acid sequence or as a molecular graph consisting of atoms and chemical bonds. Previous studies have indicated that deep learning routes specific to sequential and graphical peptide forms exhibit comparable performance on downstream tasks. Despite the fact that these models learn representations of the same modality of peptides, we find that they explain their predictions differently. Considering sequential and graphical models as two experts making inferences from different perspectives, we work on fusing expert knowledge to enrich the learned representations for improving the discriminative performance. To achieve this, we propose a peptide co-modeling method, RepCon, which employs a contrastive learning-based framework to enhance the mutual information of representations from decoupled sequential and graphical end-to-end models. It considers representations from the sequential encoder and the graphical encoder for the same peptide sample as a positive pair and learns to enhance the consistency of representations between positive sample pairs and to repel representations between negative pairs. Empirical studies of RepCon and other co-modeling methods are conducted on open-source discriminative datasets, including aggregation propensity, retention time, antimicrobial peptide prediction, and family classification from Peptide Database. Our results demonstrate the superiority of the co-modeling approach over independent modeling, as well as the superiority of RepCon over other methods under the co-modeling framework. In addition, the attribution on RepCon further corroborates the validity of the approach at the level of model explanation.

Retrieval meets Long Context Large Language Models

Extending the context window of large language models (LLMs) is getting popular recently, while the solution of augmenting LLMs with retrieval has existed for years. The natural questions are: i) Retrieval-augmentation versus long context window, which one is better for downstream tasks? ii) Can both methods be combined to get the best of both worlds? In this work, we answer these questions by studying both solutions using two state-of-the-art pretrained LLMs, i.e., a proprietary 43B GPT and LLaMA2-70B. Perhaps surprisingly, we find that LLM with 4K context window using simple retrieval-augmentation at generation can achieve comparable performance to finetuned LLM with 16K context window via positional interpolation on long context tasks, while taking much less computation. More importantly, we demonstrate that retrieval can significantly improve the performance of LLMs regardless of their extended context window sizes. Our best model, retrieval-augmented LLaMA2-70B with 32K context window, outperforms GPT-3.5-turbo-16k and Davinci003 in terms of average score on seven long context tasks including question answering and query-based summarization. It also outperforms its non-retrieval LLaMA2-70B-32k baseline by a margin, while being much faster at generation. Our study provides general insights on the choice of retrieval-augmentation versus long context extension of LLM for practitioners.

Only 5\% Attention Is All You Need: Efficient Long-range Document-level Neural Machine Translation

Document-level Neural Machine Translation (DocNMT) has been proven crucial for handling discourse phenomena by introducing document-level context information. One of the most important directions is to input the whole document directly to the standard Transformer model. In this case, efficiency becomes a critical concern due to the quadratic complexity of the attention module. Existing studies either focus on the encoder part, which cannot be deployed on sequence-to-sequence generation tasks, e.g., Machine Translation (MT), or suffer from a significant performance drop. In this work, we keep the translation performance while gaining 20\% speed up by introducing extra selection layer based on lightweight attention that selects a small portion of tokens to be attended. It takes advantage of the original attention to ensure performance and dimension reduction to accelerate inference. Experimental results show that our method could achieve up to 95\% sparsity (only 5\% tokens attended) approximately, and save 93\% computation cost on the attention module compared with the original Transformer, while maintaining the performance.

Efficient Prediction of Peptide Self-assembly through Sequential and Graphical Encoding

In recent years, there has been an explosion of research on the application of deep learning to the prediction of various peptide properties, due to the significant development and market potential of peptides. Molecular dynamics has enabled the efficient collection of large peptide datasets, providing reliable training data for deep learning. However, the lack of systematic analysis of the peptide encoding, which is essential for AI-assisted peptide-related tasks, makes it an urgent problem to be solved for the improvement of prediction accuracy. To address this issue, we first collect a high-quality, colossal simulation dataset of peptide self-assembly containing over 62,000 samples generated by coarse-grained molecular dynamics (CGMD). Then, we systematically investigate the effect of peptide encoding of amino acids into sequences and molecular graphs using state-of-the-art sequential (i.e., RNN, LSTM, and Transformer) and structural deep learning models (i.e., GCN, GAT, and GraphSAGE), on the accuracy of peptide self-assembly prediction, an essential physiochemical process prior to any peptide-related applications. Extensive benchmarking studies have proven Transformer to be the most powerful sequence-encoding-based deep learning model, pushing the limit of peptide self-assembly prediction to decapeptides. In summary, this work provides a comprehensive benchmark analysis of peptide encoding with advanced deep learning models, serving as a guide for a wide range of peptide-related predictions such as isoelectric points, hydration free energy, etc.

Cross-Lingual Cross-Age Group Adaptation for Low-Resource Elderly Speech Emotion Recognition

Speech emotion recognition plays a crucial role in human-computer interactions. However, most speech emotion recognition research is biased toward English-speaking adults, which hinders its applicability to other demographic groups in different languages and age groups. In this work, we analyze the transferability of emotion recognition across three different languages--English, Mandarin Chinese, and Cantonese; and 2 different age groups--adults and the elderly. To conduct the experiment, we develop an English-Mandarin speech emotion benchmark for adults and the elderly, BiMotion, and a Cantonese speech emotion dataset, YueMotion. This study concludes that different language and age groups require specific speech features, thus making cross-lingual inference an unsuitable method. However, cross-group data augmentation is still beneficial to regularize the model, with linguistic distance being a significant influence on cross-lingual transferability. We release publicly release our code at https://github.com/HLTCHKUST/elderly_ser.

AdaptGear: Accelerating GNN Training via Adaptive Subgraph-Level Kernels on GPUs

Graph neural networks (GNNs) are powerful tools for exploring and learning from graph structures and features. As such, achieving high-performance execution for GNNs becomes crucially important. Prior works have proposed to explore the sparsity (i.e., low density) in the input graph to accelerate GNNs, which uses the full-graph-level or block-level sparsity format. We show that they fail to balance the sparsity benefit and kernel execution efficiency. In this paper, we propose a novel system, referred to as AdaptGear, that addresses the challenge of optimizing GNNs performance by leveraging kernels tailored to the density characteristics at the subgraph level. Meanwhile, we also propose a method that dynamically chooses the optimal set of kernels for a given input graph. Our evaluation shows that AdaptGear can achieve a significant performance improvement, up to $6.49 \times$ ($1.87 \times$ on average), over the state-of-the-art works on two mainstream NVIDIA GPUs across various datasets.

Shall We Pretrain Autoregressive Language Models with Retrieval? A Comprehensive Study

Large decoder-only language models (LMs) can be largely improved in terms of perplexity by retrieval (e.g., RETRO), but its impact on text generation quality and downstream task accuracy is unclear. Thus, it is still an open question: shall we pretrain large autoregressive LMs with retrieval? To answer it, we perform a comprehensive study on a scalable pre-trained retrieval-augmented LM (i.e., RETRO) compared with standard GPT and retrieval-augmented GPT incorporated at fine-tuning or inference stages. We first provide the recipe to reproduce RETRO up to 9.5B parameters while retrieving a text corpus with 330B tokens. Based on that, we have the following novel findings: i) RETRO outperforms GPT on text generation with much less degeneration (i.e., repetition), moderately higher factual accuracy, and slightly lower toxicity with a nontoxic retrieval database. ii) On the LM Evaluation Harness benchmark, RETRO largely outperforms GPT on knowledge-intensive tasks, but is on par with GPT on other tasks. Furthermore, we introduce a simple variant of the model, RETRO++, which largely improves open-domain QA results of original RETRO (e.g., EM score +8.6 on Natural Question) and significantly outperforms retrieval-augmented GPT across different model sizes. Our findings highlight the promising direction of pretraining autoregressive LMs with retrieval as future foundation models. We release our implementation at: https://github.com/NVIDIA/Megatron-LM#retro

Towards Reasonable Budget Allocation in Untargeted Graph Structure Attacks via Gradient Debias

It has become cognitive inertia to employ cross-entropy loss function in classification related tasks. In the untargeted attacks on graph structure, the gradients derived from the attack objective are the attacker's basis for evaluating a perturbation scheme. Previous methods use negative cross-entropy loss as the attack objective in attacking node-level classification models. However, the suitability of the cross-entropy function for constructing the untargeted attack objective has yet been discussed in previous works. This paper argues about the previous unreasonable attack objective from the perspective of budget allocation. We demonstrate theoretically and empirically that negative cross-entropy tends to produce more significant gradients from nodes with lower confidence in the labeled classes, even if the predicted classes of these nodes have been misled. To free up these inefficient attack budgets, we propose a simple attack model for untargeted attacks on graph structure based on a novel attack objective which generates unweighted gradients on graph structures that are not affected by the node confidence. By conducting experiments in gray-box poisoning attack scenarios, we demonstrate that a reasonable budget allocation can significantly improve the effectiveness of gradient-based edge perturbations without any extra hyper-parameter.