ICLR 2023 Papers

International Conference on Learning Representations

Decision breakdown

1,575papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Poster
    1,20476.4%
  • Other / unlabeled
    37123.6%

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E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking

Yangtian Zhang, Huiyu Cai, Chence Shi, Jian Tang

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In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible self-docking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inaccurate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency during inference and promising performance. These methods usually either adopt a two-stage approach by first predicting the distances between proteins and ligands and then generating the final coordinates based on the predicted distances, or directly predicting the global roto-translation of ligands. In this paper, we take a different route. Inspired by the resounding success of AlphaFold2 for protein structure prediction, we propose E3Bind, an end-to-end equivariant network that iteratively updates the ligand pose. E3Bind models the protein-ligand interaction through careful consideration of the geometric constraints in docking and the local context of the binding site. Experiments on standard benchmark datasets demonstrate the superior performance of our end-to-end trainable model compared to traditional and recently-proposed deep learning methods.

Poster
Systematic Rectification of Language Models via Dead-end Analysis

Meng Cao, Mehdi Fatemi, Jackie CK Cheung, Samira Shabanian

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With adversarial or otherwise normal prompts, existing large language models (LLM) can be pushed to generate toxic discourses. One way to reduce the risk of LLMs generating undesired discourses is to alter the training of the LLM. This can be very restrictive due to demanding computation requirements. Other methods rely on rule-based or prompt-based token elimination, which are limited as they dismiss future tokens and the overall meaning of the complete discourse. Here, we center detoxification on the probability that the finished discourse is ultimately considered toxic. That is, at each point, we advise against token selections proportional to how likely a finished text from this point will be toxic. To this end, we formally extend the dead-end theory from the recent reinforcement learning (RL) literature to also cover uncertain outcomes. Our approach, called rectification, utilizes a separate but significantly smaller model for detoxification, which can be applied to diverse LLMs as long as they share the same vocabulary. Importantly, our method does not require access to the internal representations of the LLM, but only the token probability distribution at each decoding step. We believe this is important since many LLMs today are hosted in servers and only accessible through APIs. When applied to various LLMs, including GPT-3, our approach generates notably better results compared to the base LLMs and other techniques in terms of the overall language and detoxification performance.

Poster
DINO: DETR with Improved DeNoising Anchor Boxes for End-to-End Object Detection

Hao Zhang, Feng Li, Shilong Liu, Lei Zhang, Hang Su, Jun Zhu, Lionel Ni, Heung-Yeung Shum

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We present DINO (DETR with Improved deNoising anchOr boxes), a strong end-to-end object detector. DINO improves over previous DETR-like models in performance and efficiency by using a contrastive way for denoising training, a look forward twice scheme for box prediction, and a mixed query selection method for anchor initialization. DINO achieves 49.4AP in 12 epochs and 51.3AP in 24 epochs on COCO with a ResNet-50 backbone and multi-scale features, yielding a significant improvement of +6.0AP and +2.7AP, respectively, compared to DN-DETR, the previous best DETR-like model. DINO scales well in both model size and data size. Without bells and whistles, after pre-training on the Objects365 dataset with a SwinL backbone, DINO obtains the best results on both COCO val2017 (63.2AP) and test-dev (63.3AP) with model size under 1 billion parameters. Compared to other models on the leaderboard, DINO significantly reduces its model size and pre-training data size while achieving better results. The code will be available.

Poster