Towards an Automatic AI Agent for Reaction Condition Recommendation in Chemical Synthesis

Artificial intelligence (AI) for reaction condition optimization has become an important topic in the pharmaceutical industry, given that a data-driven AI model can assist drug discovery and accelerate reaction design. However, existing AI models lack the chemical insights and real-time knowledge acquisition abilities of experienced human chemists. This paper proposes a Large Language Model (LLM) empowered AI agent to bridge this gap. We put forth a novel three-phase paradigm and applied advanced intelligence-enhancement methods like in-context learning and multi-LLM debate so that the AI agent can borrow human insight and update its knowledge by searching the latest chemical literature. Additionally, we introduce a novel Coarse-label Contrastive Learning (CCL) based chemical fingerprint that greatly enhances the agent's performance in optimizing the reaction condition. With the above efforts, the proposed AI agent can autonomously generate the optimal reaction condition recommendation without any human interaction. Further, the agent is highly professional in terms of chemical reactions. It demonstrates close-to-human performance and strong generalization capability in both dry-lab and wet-lab experiments. As the first attempt in the chemical AI agent, this work goes a step further in the field of "AI for chemistry" and opens up new possibilities for computer-aided synthesis planning.

Distribution-Aware Calibration for Object Detection with Noisy Bounding Boxes

Large-scale well-annotated datasets are of great importance for training an effective object detector. However, obtaining accurate bounding box annotations is laborious and demanding. Unfortunately, the resultant noisy bounding boxes could cause corrupt supervision signals and thus diminish detection performance. Motivated by the observation that the real ground-truth is usually situated in the aggregation region of the proposals assigned to a noisy ground-truth, we propose DIStribution-aware CalibratiOn (DISCO) to model the spatial distribution of proposals for calibrating supervision signals. In DISCO, spatial distribution modeling is performed to statistically extract the potential locations of objects. Based on the modeled distribution, three distribution-aware techniques, i.e., distribution-aware proposal augmentation (DA-Aug), distribution-aware box refinement (DA-Ref), and distribution-aware confidence estimation (DA-Est), are developed to improve classification, localization, and interpretability, respectively. Extensive experiments on large-scale noisy image datasets (i.e., Pascal VOC and MS-COCO) demonstrate that DISCO can achieve state-of-the-art detection performance, especially at high noise levels.

DPPMask: Masked Image Modeling with Determinantal Point Processes

Masked Image Modeling (MIM) has achieved impressive representative performance with the aim of reconstructing randomly masked images. Despite the empirical success, most previous works have neglected the important fact that it is unreasonable to force the model to reconstruct something beyond recovery, such as those masked objects. In this work, we show that uniformly random masking widely used in previous works unavoidably loses some key objects and changes original semantic information, resulting in a misalignment problem and hurting the representative learning eventually. To address this issue, we augment MIM with a new masking strategy namely the DPPMask by substituting the random process with Determinantal Point Process (DPPs) to reduce the semantic change of the image after masking. Our method is simple yet effective and requires no extra learnable parameters when implemented within various frameworks. In particular, we evaluate our method on two representative MIM frameworks, MAE and iBOT. We show that DPPMask surpassed random sampling under both lower and higher masking ratios, indicating that DPPMask makes the reconstruction task more reasonable. We further test our method on the background challenge and multi-class classification tasks, showing that our method is more robust at various tasks.

Adaptive Negative Evidential Deep Learning for Open-set Semi-supervised Learning

Semi-supervised learning (SSL) methods assume that labeled data, unlabeled data and test data are from the same distribution. Open-set semi-supervised learning (Open-set SSL) considers a more practical scenario, where unlabeled data and test data contain new categories (outliers) not observed in labeled data (inliers). Most previous works focused on outlier detection via binary classifiers, which suffer from insufficient scalability and inability to distinguish different types of uncertainty. In this paper, we propose a novel framework, Adaptive Negative Evidential Deep Learning (ANEDL) to tackle these limitations. Concretely, we first introduce evidential deep learning (EDL) as an outlier detector to quantify different types of uncertainty, and design different uncertainty metrics for self-training and inference. Furthermore, we propose a novel adaptive negative optimization strategy, making EDL more tailored to the unlabeled dataset containing both inliers and outliers. As demonstrated empirically, our proposed method outperforms existing state-of-the-art methods across four datasets.

Uncertainty Estimation by Fisher Information-based Evidential Deep Learning

Uncertainty estimation is a key factor that makes deep learning reliable in practical applications. Recently proposed evidential neural networks explicitly account for different uncertainties by treating the network's outputs as evidence to parameterize the Dirichlet distribution, and achieve impressive performance in uncertainty estimation. However, for high data uncertainty samples but annotated with the one-hot label, the evidence-learning process for those mislabeled classes is over-penalized and remains hindered. To address this problem, we propose a novel method, Fisher Information-based Evidential Deep Learning ($\mathcal{I}$-EDL). In particular, we introduce Fisher Information Matrix (FIM) to measure the informativeness of evidence carried by each sample, according to which we can dynamically reweight the objective loss terms to make the network more focused on the representation learning of uncertain classes. The generalization ability of our network is further improved by optimizing the PAC-Bayesian bound. As demonstrated empirically, our proposed method consistently outperforms traditional EDL-related algorithms in multiple uncertainty estimation tasks, especially in the more challenging few-shot classification settings.

Traj-MAE: Masked Autoencoders for Trajectory Prediction

Trajectory prediction has been a crucial task in building a reliable autonomous driving system by anticipating possible dangers. One key issue is to generate consistent trajectory predictions without colliding. To overcome the challenge, we propose an efficient masked autoencoder for trajectory prediction (Traj-MAE) that better represents the complicated behaviors of agents in the driving environment. Specifically, our Traj-MAE employs diverse masking strategies to pre-train the trajectory encoder and map encoder, allowing for the capture of social and temporal information among agents while leveraging the effect of environment from multiple granularities. To address the catastrophic forgetting problem that arises when pre-training the network with multiple masking strategies, we introduce a continual pre-training framework, which can help Traj-MAE learn valuable and diverse information from various strategies efficiently. Our experimental results in both multi-agent and single-agent settings demonstrate that Traj-MAE achieves competitive results with state-of-the-art methods and significantly outperforms our baseline model.

PointPatchMix: Point Cloud Mixing with Patch Scoring

Data augmentation is an effective regularization strategy for mitigating overfitting in deep neural networks, and it plays a crucial role in 3D vision tasks, where the point cloud data is relatively limited. While mixing-based augmentation has shown promise for point clouds, previous methods mix point clouds either on block level or point level, which has constrained their ability to strike a balance between generating diverse training samples and preserving the local characteristics of point clouds. Additionally, the varying importance of each part of the point clouds has not been fully considered, cause not all parts contribute equally to the classification task, and some parts may contain unimportant or redundant information. To overcome these challenges, we propose PointPatchMix, a novel approach that mixes point clouds at the patch level and integrates a patch scoring module to generate content-based targets for mixed point clouds. Our approach preserves local features at the patch level, while the patch scoring module assigns targets based on the content-based significance score from a pre-trained teacher model. We evaluate PointPatchMix on two benchmark datasets, ModelNet40 and ScanObjectNN, and demonstrate significant improvements over various baselines in both synthetic and real-world datasets, as well as few-shot settings. With Point-MAE as our baseline, our model surpasses previous methods by a significant margin, achieving 86.3% accuracy on ScanObjectNN and 94.1% accuracy on ModelNet40. Furthermore, our approach shows strong generalization across multiple architectures and enhances the robustness of the baseline model.

DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and Reconstruction

Attaining the equilibrium state of a catalyst-adsorbate system is key to fundamentally assessing its effective properties, such as adsorption energy. Machine learning methods with finer supervision strategies have been applied to boost and guide the relaxation process of an atomic system and better predict its properties at the equilibrium state. In this paper, we present a novel graph neural network (GNN) supervision and prediction strategy DR-Label. The method enhances the supervision signal, reduces the multiplicity of solutions in edge representation, and encourages the model to provide node predictions that are graph structural variation robust. DR-Label first Deconstructs finer-grained equilibrium state information to the model by projecting the node-level supervision signal to each edge. Reversely, the model Reconstructs a more robust equilibrium state prediction by transforming edge-level predictions to node-level with a sphere-fitting algorithm. The DR-Label strategy was applied to three radically distinct models, each of which displayed consistent performance enhancements. Based on the DR-Label strategy, we further proposed DRFormer, which achieved a new state-of-the-art performance on the Open Catalyst 2020 (OC20) dataset and the Cu-based single-atom-alloyed CO adsorption (SAA) dataset. We expect that our work will highlight crucial steps for the development of a more accurate model in equilibrium state property prediction of a catalysis system.

RepMode: Learning to Re-parameterize Diverse Experts for Subcellular Structure Prediction

In subcellular biological research, fluorescence staining is a key technique to reveal the locations and morphology of subcellular structures. However, fluorescence staining is slow, expensive, and harmful to cells. In this paper, we treat it as a deep learning task termed subcellular structure prediction (SSP), aiming to predict the 3D fluorescent images of multiple subcellular structures from a 3D transmitted-light image. Unfortunately, due to the limitations of current biotechnology, each image is partially labeled in SSP. Besides, naturally, the subcellular structures vary considerably in size, which causes the multi-scale issue in SSP. However, traditional solutions can not address SSP well since they organize network parameters inefficiently and inflexibly. To overcome these challenges, we propose Re-parameterizing Mixture-of-Diverse-Experts (RepMode), a network that dynamically organizes its parameters with task-aware priors to handle specified single-label prediction tasks of SSP. In RepMode, the Mixture-of-Diverse-Experts (MoDE) block is designed to learn the generalized parameters for all tasks, and gating re-parameterization (GatRep) is performed to generate the specialized parameters for each task, by which RepMode can maintain a compact practical topology exactly like a plain network, and meanwhile achieves a powerful theoretical topology. Comprehensive experiments show that RepMode outperforms existing methods on ten of twelve prediction tasks of SSP and achieves state-of-the-art overall performance.