Siqi Sun

Le Zhang, Jiayang Chen, Tao Shen et al. · mila

The field of protein folding research has been greatly advanced by deep learning methods, with AlphaFold2 (AF2) demonstrating exceptional performance and atomic-level precision. As co-evolution is integral to protein structure prediction, AF2's accuracy is significantly influenced by the depth of multiple sequence alignment (MSA), which requires extensive exploration of a large protein database for similar sequences. However, not all protein sequences possess abundant homologous families, and consequently, AF2's performance can degrade on such queries, at times failing to produce meaningful results. To address this, we introduce a novel generative language model, MSA-Augmenter, which leverages protein-specific attention mechanisms and large-scale MSAs to generate useful, novel protein sequences not currently found in databases. These sequences supplement shallow MSAs, enhancing the accuracy of structural property predictions. Our experiments on CASP14 demonstrate that MSA-Augmenter can generate de novo sequences that retain co-evolutionary information from inferior MSAs, thereby improving protein structure prediction quality on top of strong AF2.

Siqi Sun, Ben Peng Wu, Mali Jin et al.

As corporate responsibility increasingly incorporates environmental, social, and governance (ESG) criteria, ESG reporting is becoming a legal requirement in many regions and a key channel for documenting sustainability practices and assessing firms' long-term and ethical performance. However, the length and complexity of ESG disclosures make them difficult to interpret and automate the analysis reliably. To support scalable and trustworthy analysis, this paper introduces ESG-Bench, a benchmark dataset for ESG report understanding and hallucination mitigation in large language models (LLMs). ESG-Bench contains human-annotated question-answer (QA) pairs grounded in real-world ESG report contexts, with fine-grained labels indicating whether model outputs are factually supported or hallucinated. Framing ESG report analysis as a QA task with verifiability constraints enables systematic evaluation of LLMs' ability to extract and reason over ESG content and provides a new use case: mitigating hallucinations in socially sensitive, compliance-critical settings. We design task-specific Chain-of-Thought (CoT) prompting strategies and fine-tune multiple state-of-the-art LLMs on ESG-Bench using CoT-annotated rationales. Our experiments show that these CoT-based methods substantially outperform standard prompting and direct fine-tuning in reducing hallucinations, and that the gains transfer to existing QA benchmarks beyond the ESG domain.

Siqi Sun, Yen-Chun Chen, Linjie Li et al.

Multimodal pre-training has propelled great advancement in vision-and-language research. These large-scale pre-trained models, although successful, fatefully suffer from slow inference speed due to enormous computation cost mainly from cross-modal attention in Transformer architecture. When applied to real-life applications, such latency and computation demand severely deter the practical use of pre-trained models. In this paper, we study Image-text retrieval (ITR), the most mature scenario of V+L application, which has been widely studied even prior to the emergence of recent pre-trained models. We propose a simple yet highly effective approach, LightningDOT that accelerates the inference time of ITR by thousands of times, without sacrificing accuracy. LightningDOT removes the time-consuming cross-modal attention by pre-training on three novel learning objectives, extracting feature indexes offline, and employing instant dot-product matching with further re-ranking, which significantly speeds up retrieval process. In fact, LightningDOT achieves new state of the art across multiple ITR benchmarks such as Flickr30k, COCO and Multi30K, outperforming existing pre-trained models that consume 1000x magnitude of computational hours. Code and pre-training checkpoints are available at https://github.com/intersun/LightningDOT.

Chen Zhu, Yu Cheng, Zhe Gan et al.

Adversarial training, which minimizes the maximal risk for label-preserving input perturbations, has proved to be effective for improving the generalization of language models. In this work, we propose a novel adversarial training algorithm, FreeLB, that promotes higher invariance in the embedding space, by adding adversarial perturbations to word embeddings and minimizing the resultant adversarial risk inside different regions around input samples. To validate the effectiveness of the proposed approach, we apply it to Transformer-based models for natural language understanding and commonsense reasoning tasks. Experiments on the GLUE benchmark show that when applied only to the finetuning stage, it is able to improve the overall test scores of BERT-base model from 78.3 to 79.4, and RoBERTa-large model from 88.5 to 88.8. In addition, the proposed approach achieves state-of-the-art single-model test accuracies of 85.44\% and 67.75\% on ARC-Easy and ARC-Challenge. Experiments on CommonsenseQA benchmark further demonstrate that FreeLB can be generalized and boost the performance of RoBERTa-large model on other tasks as well. Code is available at \url{https://github.com/zhuchen03/FreeLB .

Peng Zhou, Jianmin Wang, Chunyan Li et al.

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from these 'teachers', enabling it to generate novel molecules that conform to the descriptions through various text prompts. We experimentally show that TSMMG remarkably performs in generating molecules meeting complex, natural language-described property requirements across two-, three-, and four-constraint tasks, with an average molecular validity of over 99% and success ratio of 82.58%, 68.03%, and 67.48%, respectively. The model also exhibits adaptability through zero-shot testing, creating molecules that satisfy combinations of properties that have not been encountered. It can comprehend text inputs with various language styles, extending beyond the confines of outlined prompts, as confirmed through empirical validation. Additionally, the knowledge distillation feature of TSMMG contributes to the continuous enhancement of small models, while the innovative approach to dataset construction effectively addresses the issues of data scarcity and quality, which positions TSMMG as a promising tool in the domains of drug discovery and materials science.

Zhongju Yuan, Tao Shen, Sheng Xu et al.

Deep learning-based approaches, such as AlphaFold2 (AF2), have significantly advanced protein tertiary structure prediction, achieving results comparable to real biological experimental methods. While AF2 has shown limitations in predicting the effects of mutations, its robustness against sequence mutations remains to be determined. Starting with the wild-type (WT) sequence, we investigate adversarial sequences generated via an evolutionary approach, which AF2 predicts to be substantially different from WT. Our experiments on CASP14 reveal that by modifying merely three residues in the protein sequence using a combination of replacement, deletion, and insertion strategies, the alteration in AF2's predictions, as measured by the Local Distance Difference Test (lDDT), reaches 46.61. Moreover, when applied to a specific protein, SPNS2, our proposed algorithm successfully identifies biologically meaningful residues critical to protein structure determination and potentially indicates alternative conformations, thus significantly expediting the experimental process.

Shuohang Wang, Yuwei Fang, Siqi Sun et al.

In this paper, we propose Cross-Thought, a novel approach to pre-training sequence encoder, which is instrumental in building reusable sequence embeddings for large-scale NLP tasks such as question answering. Instead of using the original signals of full sentences, we train a Transformer-based sequence encoder over a large set of short sequences, which allows the model to automatically select the most useful information for predicting masked words. Experiments on question answering and textual entailment tasks demonstrate that our pre-trained encoder can outperform state-of-the-art encoders trained with continuous sentence signals as well as traditional masked language modeling baselines. Our proposed approach also achieves new state of the art on HotpotQA (full-wiki setting) by improving intermediate information retrieval performance.

Siqi Sun, Zhe Gan, Yu Cheng et al.

Existing language model compression methods mostly use a simple L2 loss to distill knowledge in the intermediate representations of a large BERT model to a smaller one. Although widely used, this objective by design assumes that all the dimensions of hidden representations are independent, failing to capture important structural knowledge in the intermediate layers of the teacher network. To achieve better distillation efficacy, we propose Contrastive Distillation on Intermediate Representations (CoDIR), a principled knowledge distillation framework where the student is trained to distill knowledge through intermediate layers of the teacher via a contrastive objective. By learning to distinguish positive sample from a large set of negative samples, CoDIR facilitates the student's exploitation of rich information in teacher's hidden layers. CoDIR can be readily applied to compress large-scale language models in both pre-training and finetuning stages, and achieves superb performance on the GLUE benchmark, outperforming state-of-the-art compression methods.

Shuohang Wang, Luowei Zhou, Zhe Gan et al.

Transformer has become ubiquitous in the deep learning field. One of the key ingredients that destined its success is the self-attention mechanism, which allows fully-connected contextual encoding over input tokens. However, despite its effectiveness in modeling short sequences, self-attention suffers when handling inputs with extreme long-range dependencies, as its complexity grows quadratically with respect to the sequence length. Therefore, long sequences are often encoded by Transformer in chunks using a sliding window. In this paper, we propose Cluster-Former, a novel clustering-based sparse Transformer to perform attention across chunked sequences. The proposed framework is pivoted on two unique types of Transformer layer: Sliding-Window Layer and Cluster-Former Layer, which encode local sequence information and global context jointly and iteratively. This new design allows information integration beyond local windows, which is especially beneficial for question answering (QA) tasks that rely on long-range dependencies. Experiments show that Cluster-Former achieves state-of-the-art performance on several major QA benchmarks.

Yuwei Fang, Shuohang Wang, Zhe Gan et al.

Although deep neural networks have achieved tremendous success for question answering (QA), they are still suffering from heavy computational and energy cost for real product deployment. Further, existing QA systems are bottlenecked by the encoding time of real-time questions with neural networks, thus suffering from detectable latency in deployment for large-volume traffic. To reduce the computational cost and accelerate real-time question answering (RTQA) for practical usage, we propose to remove all the neural networks from online QA systems, and present Ocean-Q (an Ocean of Questions), which introduces a new question generation (QG) model to generate a large pool of QA pairs offline, then in real time matches an input question with the candidate QA pool to predict the answer without question encoding. Ocean-Q can be readily deployed in existing distributed database systems or search engine for large-scale query usage, and much greener with no additional cost for maintaining large neural networks. Experiments on SQuAD(-open) and HotpotQA benchmarks demonstrate that Ocean-Q is able to accelerate the fastest state-of-the-art RTQA system by 4X times, with only a 3+% accuracy drop.

Yuwei Fang, Shuohang Wang, Zhe Gan et al.

Large-scale cross-lingual language models (LM), such as mBERT, Unicoder and XLM, have achieved great success in cross-lingual representation learning. However, when applied to zero-shot cross-lingual transfer tasks, most existing methods use only single-language input for LM finetuning, without leveraging the intrinsic cross-lingual alignment between different languages that proves essential for multilingual tasks. In this paper, we propose FILTER, an enhanced fusion method that takes cross-lingual data as input for XLM finetuning. Specifically, FILTER first encodes text input in the source language and its translation in the target language independently in the shallow layers, then performs cross-language fusion to extract multilingual knowledge in the intermediate layers, and finally performs further language-specific encoding. During inference, the model makes predictions based on the text input in the target language and its translation in the source language. For simple tasks such as classification, translated text in the target language shares the same label as the source language. However, this shared label becomes less accurate or even unavailable for more complex tasks such as question answering, NER and POS tagging. To tackle this issue, we further propose an additional KL-divergence self-teaching loss for model training, based on auto-generated soft pseudo-labels for translated text in the target language. Extensive experiments demonstrate that FILTER achieves new state of the art on two challenging multilingual multi-task benchmarks, XTREME and XGLUE.

Siqi Sun

Protein contacts provide key information for the understanding of protein structure and function, and therefore contact prediction from sequences is an important problem. Recent research shows that some correctly predicted long-range contacts could help topology-level structure modeling. Thus, contact prediction and contact-assisted protein folding also proves the importance of this problem. In this thesis, I will briefly introduce the extant related work, then show how to establish the contact prediction through unsupervised graphical models with topology constraints. Further, I will explain how to use the supervised deep learning methods to further boost the accuracy of contact prediction. Finally, I will propose a scoring system called diversity score to measure the novelty of contact predictions, as well as an algorithm that predicts contacts with respect to the new scoring system.

Yuwei Fang, Siqi Sun, Zhe Gan et al.

In this paper, we present Hierarchical Graph Network (HGN) for multi-hop question answering. To aggregate clues from scattered texts across multiple paragraphs, a hierarchical graph is created by constructing nodes on different levels of granularity (questions, paragraphs, sentences, entities), the representations of which are initialized with pre-trained contextual encoders. Given this hierarchical graph, the initial node representations are updated through graph propagation, and multi-hop reasoning is performed via traversing through the graph edges for each subsequent sub-task (e.g., paragraph selection, supporting facts extraction, answer prediction). By weaving heterogeneous nodes into an integral unified graph, this hierarchical differentiation of node granularity enables HGN to support different question answering sub-tasks simultaneously. Experiments on the HotpotQA benchmark demonstrate that the proposed model achieves new state of the art, outperforming existing multi-hop QA approaches.

Yizhe Zhang, Siqi Sun, Michel Galley et al.

We present a large, tunable neural conversational response generation model, DialoGPT (dialogue generative pre-trained transformer). Trained on 147M conversation-like exchanges extracted from Reddit comment chains over a period spanning from 2005 through 2017, DialoGPT extends the Hugging Face PyTorch transformer to attain a performance close to human both in terms of automatic and human evaluation in single-turn dialogue settings. We show that conversational systems that leverage DialoGPT generate more relevant, contentful and context-consistent responses than strong baseline systems. The pre-trained model and training pipeline are publicly released to facilitate research into neural response generation and the development of more intelligent open-domain dialogue systems.

Siqi Sun, Yu Cheng, Zhe Gan et al.

Pre-trained language models such as BERT have proven to be highly effective for natural language processing (NLP) tasks. However, the high demand for computing resources in training such models hinders their application in practice. In order to alleviate this resource hunger in large-scale model training, we propose a Patient Knowledge Distillation approach to compress an original large model (teacher) into an equally-effective lightweight shallow network (student). Different from previous knowledge distillation methods, which only use the output from the last layer of the teacher network for distillation, our student model patiently learns from multiple intermediate layers of the teacher model for incremental knowledge extraction, following two strategies: ($i$) PKD-Last: learning from the last $k$ layers; and ($ii$) PKD-Skip: learning from every $k$ layers. These two patient distillation schemes enable the exploitation of rich information in the teacher's hidden layers, and encourage the student model to patiently learn from and imitate the teacher through a multi-layer distillation process. Empirically, this translates into improved results on multiple NLP tasks with significant gain in training efficiency, without sacrificing model accuracy.

Xiujun Li, Yu Wang, Siqi Sun et al.

This proposal introduces a Dialogue Challenge for building end-to-end task-completion dialogue systems, with the goal of encouraging the dialogue research community to collaborate and benchmark on standard datasets and unified experimental environment. In this special session, we will release human-annotated conversational data in three domains (movie-ticket booking, restaurant reservation, and taxi booking), as well as an experiment platform with built-in simulators in each domain, for training and evaluation purposes. The final submitted systems will be evaluated both in simulated setting and by human judges.

Sheng Wang, Siqi Sun, Zhen Li et al.

Recently exciting progress has been made on protein contact prediction, but the predicted contacts for proteins without many sequence homologs is still of low quality and not very useful for de novo structure prediction. This paper presents a new deep learning method that predicts contacts by integrating both evolutionary coupling (EC) and sequence conservation information through an ultra-deep neural network formed by two deep residual networks. This deep neural network allows us to model very complex sequence-contact relationship as well as long-range inter-contact correlation. Our method greatly outperforms existing contact prediction methods and leads to much more accurate contact-assisted protein folding. Tested on three datasets of 579 proteins, the average top L long-range prediction accuracy obtained our method, the representative EC method CCMpred and the CASP11 winner MetaPSICOV is 0.47, 0.21 and 0.30, respectively; the average top L/10 long-range accuracy of our method, CCMpred and MetaPSICOV is 0.77, 0.47 and 0.59, respectively. Ab initio folding using our predicted contacts as restraints can yield correct folds (i.e., TMscore>0.6) for 203 test proteins, while that using MetaPSICOV- and CCMpred-predicted contacts can do so for only 79 and 62 proteins, respectively. Further, our contact-assisted models have much better quality than template-based models. Using our predicted contacts as restraints, we can (ab initio) fold 208 of the 398 membrane proteins with TMscore>0.5. By contrast, when the training proteins of our method are used as templates, homology modeling can only do so for 10 of them. One interesting finding is that even if we do not train our prediction models with any membrane proteins, our method works very well on membrane protein prediction. Finally, in recent blind CAMEO benchmark our method successfully folded 5 test proteins with a novel fold.

Branislav Kveton, Hung Bui, Mohammad Ghavamzadeh et al.

Structured high-cardinality data arises in many domains, and poses a major challenge for both modeling and inference. Graphical models are a popular approach to modeling structured data but they are unsuitable for high-cardinality variables. The count-min (CM) sketch is a popular approach to estimating probabilities in high-cardinality data but it does not scale well beyond a few variables. In this work, we bring together the ideas of graphical models and count sketches; and propose and analyze several approaches to estimating probabilities in structured high-cardinality streams of data. The key idea of our approximations is to use the structure of a graphical model and approximately estimate its factors by "sketches", which hash high-cardinality variables using random projections. Our approximations are computationally efficient and their space complexity is independent of the cardinality of variables. Our error bounds are multiplicative and significantly improve upon those of the CM sketch, a state-of-the-art approach to estimating probabilities in streams. We evaluate our approximations on synthetic and real-world problems, and report an order of magnitude improvements over the CM sketch.

Sheng Wang, Siqi Sun, Jinbo Xu

Deep Convolutional Neural Networks (DCNN) has shown excellent performance in a variety of machine learning tasks. This manuscript presents Deep Convolutional Neural Fields (DeepCNF), a combination of DCNN with Conditional Random Field (CRF), for sequence labeling with highly imbalanced label distribution. The widely-used training methods, such as maximum-likelihood and maximum labelwise accuracy, do not work well on highly imbalanced data. To handle this, we present a new training algorithm called maximum-AUC for DeepCNF. That is, we train DeepCNF by directly maximizing the empirical Area Under the ROC Curve (AUC), which is an unbiased measurement for imbalanced data. To fulfill this, we formulate AUC in a pairwise ranking framework, approximate it by a polynomial function and then apply a gradient-based procedure to optimize it. We then test our AUC-maximized DeepCNF on three very different protein sequence labeling tasks: solvent accessibility prediction, 8-state secondary structure prediction, and disorder prediction. Our experimental results confirm that maximum-AUC greatly outperforms the other two training methods on 8-state secondary structure prediction and disorder prediction since their label distributions are highly imbalanced and also have similar performance as the other two training methods on the solvent accessibility prediction problem which has three equally-distributed labels. Furthermore, our experimental results also show that our AUC-trained DeepCNF models greatly outperform existing popular predictors of these three tasks.

Yuancheng Zhu, Zhe Liu, Siqi Sun

We present a framework for incorporating prior information into nonparametric estimation of graphical models. To avoid distributional assumptions, we restrict the graph to be a forest and build on the work of forest density estimation (FDE). We reformulate the FDE approach from a Bayesian perspective, and introduce prior distributions on the graphs. As two concrete examples, we apply this framework to estimating scale-free graphs and learning multiple graphs with similar structures. The resulting algorithms are equivalent to finding a maximum spanning tree of a weighted graph with a penalty term on the connectivity pattern of the graph. We solve the optimization problem via a minorize-maximization procedure with Kruskal's algorithm. Simulations show that the proposed methods outperform competing parametric methods, and are robust to the true data distribution. They also lead to improvement in predictive power and interpretability in two real data sets.

Qingming Tang, Siqi Sun, Jinbo Xu

Learning the network structure underlying data is an important problem in machine learning. This paper introduces a novel prior to study the inference of scale-free networks, which are widely used to model social and biological networks. The prior not only favors a desirable global node degree distribution, but also takes into consideration the relative strength of all the possible edges adjacent to the same node and the estimated degree of each individual node. To fulfill this, ranking is incorporated into the prior, which makes the problem challenging to solve. We employ an ADMM (alternating direction method of multipliers) framework to solve the Gaussian Graphical model regularized by this prior. Our experiments on both synthetic and real data show that our prior not only yields a scale-free network, but also produces many more correctly predicted edges than the others such as the scale-free inducing prior, the hub-inducing prior and the $l_1$ norm.