Canada

Text-guided molecule generation is a task where molecules are generated to match specific textual descriptions. Recently, most existing SMILES-based molecule generation methods rely on an autoregressive architecture. In this work, we propose the Text-Guided Molecule Generation with Diffusion Language Model (TGM-DLM), a novel approach that leverages diffusion models to address the limitations of autoregressive methods. TGM-DLM updates token embeddings within the SMILES string collectively and iteratively, using a two-phase diffusion generation process. The first phase optimizes embeddings from random noise, guided by the text description, while the second phase corrects invalid SMILES strings to form valid molecular representations. We demonstrate that TGM-DLM outperforms MolT5-Base, an autoregressive model, without the need for additional data resources. Our findings underscore the remarkable effectiveness of TGM-DLM in generating coherent and precise molecules with specific properties, opening new avenues in drug discovery and related scientific domains.

AAAI 2024

Text-Guided Molecule Generation with Diffusion Language Model | VIDEO

molecule generation

diffusion model

natural language processing

technical paper

We are pleased to announce the Thirty-Eighth AAAI Conference on Artificial Intelligence (AAAI-24), which will be held in Vancouver, British Columbia at the Vancouver Convention Centre – West Building from 20-27 February, 2024.

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-24 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and a range of other activities to be announced.

We expect for AAAI-24 to be an in-person conference – one author of all accepted papers will be expected to present work in person unless there are exceptional circumstances that prevent this.<br><br><br><br>

In order to access the AAAI-24 event page you need to register [here](https://aaai.org/aaai-conference/registration/)

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. 

Contrastive Language-Image Pre-training (CLIP) has demonstrated impressive capabilities in open-vocabulary classification. The class token in the image encoder is trained to capture the global features to distinguish different text descriptions supervised by contrastive loss, making it highly effective for single-label classification. However, it shows poor performance on multi-label datasets because the global feature tends to be dominated by the most prominent class and the contrastive nature of softmax operation aggravates it.
In this study, we observe that the multi-label classification results heavily rely on discriminative local features but are overlooked by CLIP. As a result, we dissect the preservation of patch-wise spatial information in CLIP and proposed a local-to-global framework to obtain image tags. It comprises three steps: (1) patch-level classification to obtain coarse scores; (2) dual-masking attention refinement (DMAR) module to refine the coarse scores; (3) class-wise reidentification (CWR) module to remedy predictions from a global perspective. This framework is solely based on frozen CLIP and significantly enhances its multi-label classification performance on various benchmarks without dataset-specific training. Besides, to comprehensively assess the quality and practicality of generated tags, we extend their application to the downstream task, i.e., weakly supervised semantic segmentation (WSSS) with generated tags as image-level pseudo labels. Experiments demonstrate that this classify-then-segment paradigm dramatically outperforms other annotation-free segmentation methods and validates the effectiveness of generated tags. Our code is available at https://github.com/linyq2117/TagCLIP.

TagCLIP: A Local-to-Global Framework to Enhance Open-Vocabulary Multi-Label Classification of CLIP without Training | VIDEO

The development of autoregressive modeling (AM) in computer vision lags behind natural language processing (NLP) in self-supervised pre-training. This is mainly caused by the challenge that images are not sequential signals and lack a natural order when applying autoregressive modeling. In this study, inspired by human beings’ way of grasping an image, i.e., focusing on the main object first, we present a semantic-aware autoregressive image modeling (SemAIM) method to tackle this challenge. The key insight of SemAIM is to autoregressively model images from the semantic patches to the less semantic patches. To this end, we first calculate a semantic-aware permutation of patches according to their feature similarities and then perform the autoregression procedure based on the permutation. In addition, considering that the raw pixels of patches are low-level signals and are not ideal prediction targets for learning high-level semantic representation, we also explore utilizing the patch features as the prediction targets. Extensive experiments are conducted on a broad range of downstream tasks, including image classification, object detection, and instance/semantic segmentation, to evaluate the performance of SemAIM. The results demonstrate SemAIM achieves state-of-the-art performance compared with other self-supervised methods. Specifically, with ViT-B, SemAIM achieves 84.1% top-1 accuracy for fine-tuning on ImageNet, 51.3% AP and 45.4% AP for object detection and instance segmentation on COCO, which outperforms the vanilla MAE by 0.5%, 1.0%, and 0.5%, respectively.

Semantic-Aware Autoregressive Image Modeling for Visual Representation Learning

Unsupervised disentangled representation learning aims to recover semantically meaningful factors from real-world data without supervision, which is significant for model generalization and interpretability. Current methods mainly rely on assumptions of independence or informativeness of factors, regardless of interpretability. Intuitively, visually interpretable concepts better align with human-defined factors. However, exploiting visual interpretability as inductive bias is still under-explored. Inspired by the observation that most explanatory image factors can be represented by ``content + mask'', we propose a content-mask factorization network (CMFNet) to decompose an image into different groups of content codes and masks, which are further combined as content masks to represent different visual concepts. To ensure informativeness of the representations, the CMFNet is jointly learned with a generator conditioned on the content masks for reconstructing the input image. The conditional generator employs a diffusion model to leverage its robust distribution modeling capability. Our model is called the Factorized Diffusion Autoencoder (FDAE). To enhance disentanglement of visual concepts, we propose a content decorrelation loss and a mask entropy loss to decorrelate content masks in latent space and spatial space, respectively. Experiments on Shapes3d, MPI3D and Cars3d show that our method achieves advanced performance and can generate visually interpretable concept-specific masks. Source code and supplementary materials are available at https://github.com/wuancong/FDAE.

Factorized Diffusion Autoencoder for Unsupervised Disentangled Representation Learning

Guaranteed display (GD) advertising is a critical component of advertising since it provides publishers with stable revenue and enables advertisers to target specific audiences with guaranteed impressions. However, smooth pacing control for online ad delivery presents a challenge due to significant budget disparities, user arrival distribution drift, and dynamic change between supply and demand. This paper presents robust risk-constrained pacing (RCPacing) that utilizes Lagrangian dual multipliers to fine-tune probabilistic throttling through monotonic mapping functions within the percentile space of impression performance distribution. RCPacing combines distribution drift resilience and compatibility with guaranteed allocation mechanism, enabling us to provide near-optimal online services. We also show that RCPacing achieves O(sqrt(T)) dynamic regret where T is the length of the horizon. RCPacing's effectiveness is validated through offline evaluations and online A/B testing conducted on Taobao brand advertising platform.

Percentile Risk-Constrained Budget Pacing for Guaranteed Display Advertising in Online Optimization | VIDEO

The drastic increase in language models' parameters has led to a new trend of deploying models in cloud servers, raising growing concerns about private inference for Transformer-based models. Existing two-party privacy-preserving techniques, however, only take into account natural language understanding (NLU) scenarios. Private inference in natural language generation (NLG), crucial for applications like translation and code completion, remains underexplored. In addition, previous privacy-preserving techniques suffer from convergence issues during model training and exhibit poor inference speed when used with NLG models due to the neglect of time-consuming operations in auto-regressive generations. To address these issues, we propose a fast private text generation framework for Transformer-based language models, namely MERGE. MERGE reuses the output hidden state as the word embedding to bypass the embedding computation and reorganize the linear operations in the Transformer module to accelerate the forward procedure. Extensive experiments show that MERGE achieves a 26.5x speedup to the vanilla encrypted model under the sequence length 512, and reduces 80% communication cost, with an up to 10x speedup to state-of-the-art approximated models.

MERGE: Fast Private Text Generation

Anomaly inspection plays an important role in industrial manufacture. Existing anomaly inspection methods are limited in their performance due to insufficient anomaly data. Although anomaly generation methods have been proposed to augment the anomaly data, they either suffer from poor generation authenticity or inaccurate alignment between the generated anomalies and masks. To address the above problems, we propose AnomalyDiffusion, a novel diffusion-based few-shot anomaly generation model, which utilizes the strong prior information of latent diffusion model learned from large-scale dataset to enhance the generation authenticity under few-shot training data. Firstly, we propose Spatial Anomaly Embedding, which consists of a learnable anomaly embedding and a spatial embedding encoded from an anomaly mask, disentangling the anomaly information into anomaly appearance and location information. Moreover, to improve the alignment between the generated anomalies and the anomaly masks, we introduce a novel Adaptive Attention Re-weighting Mechanism. Based on the disparities between the generated anomaly image and normal sample, it dynamically guides the model to focus more on the areas with less noticeable generated anomalies, enabling generation of accurately-matched anomalous image-mask pairs. Extensive experiments demonstrate that our model significantly outperforms the state-of-the-art methods in generation authenticity and diversity, and effectively improves the performance of downstream anomaly inspection tasks.

AnomalyDiffusion: Few-Shot Anomaly Image Generation with Diffusion Model

We study the problem of extracting emotions and the causes behind these emotions in conversations.
Existing methods either tackle them separately or jointly model them at the coarse-grained level of emotions (fewer emotion categories) and causes (utterance-level causes). 
In this work, we aim to jointly extract more fine-grained emotions and causes.
We construct a fine-grained dataset FG-RECCON, includes 16 fine-grained emotion categories and span-level causes.
To further improve the fine-grained extraction performance, we propose to utilize the casual discourse knowledge in a knowledge distillation way.
Specifically, the teacher model learns to predict causal connective words between utterances, and then guides the student model in identifying both the fine-grained emotion labels and causal spans.
Experimental results demonstrate that our distillation method achieves state-of-the-art performance on both RECCON and FG-RECCON dataset.

From Coarse to Fine: A Distillation Method for Fine-Grained Emotion-Causal Span Pair Extraction in Conversation

While semi-supervised learning (SSL) has yielded promising results, the more realistic SSL scenario remains to be explored, in which the unlabeled data exhibits extremely high recognition difficulty, e.g., fine-grained visual classification in the context of SSL (SS-FGVC). The increased recognition difficulty on fine-grained unlabeled data spells disaster for pseudo-labeling accuracy, resulting in poor performance of the SSL model. To tackle this challenge, we propose Soft Label Selection with Confidence-Aware Clustering based on Class Transition Tracking (SoC) by reconstructing the pseudo-label selection process by jointly optimizing Expansion Objective and Shrinkage Objective, which is based on a soft label manner. Respectively, the former objective encourages soft labels to absorb more candidate classes to ensure the attendance of ground-truth class, while the latter  encourages soft labels to reject more noisy classes, which is theoretically proved to be equivalent to entropy minimization. In comparisons with various state-of-the-art methods, our approach demonstrates its superior performance in SS-FGVC. Checkpoints and source code are available at https://github.com/NJUyued/SoC4SS-FGVC.

Roll with the Punches: Expansion and Shrinkage of Soft Label Selection for Semi-supervised Fine-Grained Learning

High-definition (HD) map construction requires a comprehensive understanding of traffic environments, encompassing centimeter-level localization and rich semantic information. Previous works face challenges in redundant point representation or high-complexity curve modeling. In this paper, we present a flexible yet effective map element detector that synthesizes hierarchical information with a compact Douglas-Peucker (DP) point representation in a transformer architecture for robust and reliable predictions. Specifically, our proposed representation approximates class-agnostic map elements with DP points, which are sparsely located in crucial positions of structures and can get rid of redundancy and complexity. Besides, we design a position constraint with uncertainty to avoid potential ambiguities. Moreover, pairwise-point shape matching constraints are proposed to balance local structural information of different scales. Experiments on the public nuScenes dataset demonstrate that our method overwhelms current SOTAs. Extensive ablation studies validate each component of our methods. Codes will be released at https://github.com/sweety121/DPFormer.

Compact HD Map Construction via Douglas-Peucker Point Transformer

In 3D Visual Question Answering (3D VQA), the scarcity of fully annotated data and limited visual content diversity hampers the generalization to novel scenes and 3D concepts (e.g., only around 800 scenes are utilized in ScanQA and SQA dataset). Current approaches resort supplement 3D reasoning with 2D information. However, these methods face challenges: either they use top-down 2D views that introduce overly complex and sometimes question-irrelevant visual clues, or they rely on globally aggregated scene/image-level representations from 2D VLMs, losing the fine-grained vision-language correlations. To overcome these limitations, our approach utilizes question-conditional 2D view selection procedure, pinpointing semantically relevant 2D inputs for crucial visual clues. We then integrate this 2D knowledge into the 3D-VQA system via a two-branch Transformer structure. This structure, featuring a Twin-Transformer design, compactly combines 2D and 3D modalities and captures fine-grained correlations between modalities, allowing them mutually augmenting each other. Integrating proposed mechanisms above, we present BridgeQA, that offers a fresh perspective on multi-modal transformer-based architectures for 3D-VQA. Experiments validate that BridgeQA achieves state-of-the-art on 3D-VQA datasets and significantly outperforms existing solutions. Code is available at https://github.com/matthewdm0816/BridgeQA.

Text-Guided Molecule Generation with Diffusion Language Model | VIDEO

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TagCLIP: A Local-to-Global Framework to Enhance Open-Vocabulary Multi-Label Classification of CLIP without Training | VIDEO

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Text-Guided Molecule Generation with Diffusion Language Model | VIDEO

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Next from AAAI 2024

TagCLIP: A Local-to-Global Framework to Enhance Open-Vocabulary Multi-Label Classification of CLIP without Training | VIDEO

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PRESENTATIONS

CONFERENCES

COMPANY

RESOURCES

Downloads