Predicting the inhibitory potency of small molecules against Tyrosyl-DNA Phosphodiesterase 1 (TDP1) -- a key target in overcoming cancer chemoresistance--remains a critical challenge in early drug discovery. We present a deep learning framework for the quantitative regression of pIC50 values from molecular Simplified Molecular Input Line Entry System (SMILES) strings using fine-tuned variants of ChemBERTa, a pre-trained chemical language model. Leveraging a large-scale consensus dataset of 177,092 compounds, we systematically evaluate two pre-training strategies--Masked Language Modeling (MLM) and Masked Token Regression (MTR)--under stratified data splits and sample weighting to address severe activity imbalance which only 2.1% are active. Our approach outperforms classical baselines Random Predictor in both regression accuracy and virtual screening utility, and has competitive performance compared to Random Forest, achieving high enrichment factor EF@1% 17.4 and precision Precision@1% 37.4 among top-ranked predictions. The resulting model, validated through rigorous ablation and hyperparameter studies, provides a robust, ready-to-deploy tool for prioritizing TDP1 inhibitors for experimental testing. By enabling accurate, 3D-structure-free pIC50 prediction directly from SMILES, this work demonstrates the transformative potential of chemical transformers in accelerating target-specific drug discovery.

This paper studies the problem of learning from biased training data (i.e. This covers notably the case of class imbalance and noisy label. The proposed meta-weight-net is an MLP with one hidden layer that learns a mapping from training loss of a sample to its weight. Minimizing the training objectives naturally leads us to focus more on samples that agree with the meat-knowledge. Theoretically it is shown that the algorithm converges to critical points of the loss under classical assumptions (but I am quite confused by the proof, see below).

Current deep neural networks(DNNs) can easily overfit to biased training data with corrupted labels or class imbalance. Sample re-weighting strategy is commonly used to alleviate this issue by designing a weighting function mapping from training loss to sample weight, and then iterating between weight recalculating and classifier updating. Current approaches, however, need manually pre-specify the weighting function as well as its additional hyper-parameters. It makes them fairly hard to be generally applied in practice due to the significant variation of proper weighting schemes relying on the investigated problem and training data. To address this issue, we propose a method capable of adaptively learning an explicit weighting function directly from data.

Uncertainty in gaze estimation manifests in two aspects: 1) low-quality images caused by occlusion, blurriness, inconsistent eye movements, or even non-face images; 2) incorrect labels resulting from the misalignment between the labeled and actual gaze points during the annotation process. Allowing these uncertainties to participate in training hinders the improvement of gaze estimation. To tackle these challenges, in this paper, we propose an effective solution, named Suppressing Uncertainty in Gaze Estimation (SUGE), which introduces a novel triplet-label consistency measurement to estimate and reduce the uncertainties. Specifically, for each training sample, we propose to estimate a novel ``neighboring label'' calculated by a linearly weighted projection from the neighbors to capture the similarity relationship between image features and their corresponding labels, which can be incorporated with the predicted pseudo label and ground-truth label for uncertainty estimation. By modeling such triplet-label consistency, we can measure the qualities of both images and labels, and further largely reduce the negative effects of unqualified images and wrong labels through our designed sample weighting and label correction strategies. Experimental results on the gaze estimation benchmarks indicate that our proposed SUGE achieves state-of-the-art performance.

Random Forests have been one of the most popular bagging methods in the past few decades, especially due to their success at handling tabular datasets. They have been extensively studied and compared to boosting models, like XGBoost, which are generally considered more performant. Random Forests adopt several simplistic assumptions, such that all samples and all trees that form the forest are equally important for building the final model. We introduce Enhanced Random Forests, an extension of vanilla Random Forests with extra functionalities and adaptive sample and model weighting. We develop an iterative algorithm for adapting the training sample weights, by favoring the hardest examples, and an approach for finding personalized tree weighting schemes for each new sample. Our method significantly improves upon regular Random Forests across 15 different binary classification datasets and considerably outperforms other tree methods, including XGBoost, when run with default hyperparameters, which indicates the robustness of our approach across datasets, without the need for extensive hyperparameter tuning. Our tree-weighting methodology results in enhanced or comparable performance to the uniformly weighted ensemble, and is, more importantly, leveraged to define importance scores for trees based on their contributions to classifying each new sample. This enables us to only focus on a small number of trees as the main models that define the outcome of a new sample and, thus, to partially recover interpretability, which is critically missing from both bagging and boosting methods. In binary classification problems, the proposed extensions and the corresponding results suggest the equivalence of bagging and boosting methods in performance, and the edge of bagging in interpretability by leveraging a few learners of the ensemble, which is not an option in the less explainable boosting methods.

In the context of supervised learning of a function by a Neural Network (NN), we claim and empirically justify that a NN yields better results when the distribution of the data set focuses on regions where the function to learn is steeper. We first traduce this assumption in a mathematically workable way using Taylor expansion. Then, theoretical derivations allow to construct a methodology that we call Variance Based Samples Weighting (VBSW). VBSW uses local variance of the labels to weight the training points. This methodology is general, scalable, cost effective, and significantly increases the performances of a large class of NNs for various classification and regression tasks on image, text and multivariate data. We highlight its benefits with experiments involving NNs from shallow linear NN to Resnet or Bert.

Generative adversarial networks were introduced with a logistic MiniMax cost formulation, which normally fails to train due to saturation, and a Non-Saturating reformulation. While addressing the saturation problem, NS-GAN also inverts the generator's sample weighting, implicitly shifting emphasis from higher-scoring to lower-scoring samples when updating parameters. We present both theory and empirical results suggesting that this makes NS-GAN prone to mode dropping. We design MM-nsat, which preserves MM-GAN sample weighting while avoiding saturation by rescaling the MM-GAN minibatch gradient such that its magnitude approximates NS-GAN's gradient magnitude. MM-nsat has qualitatively different training dynamics, and on MNIST and CIFAR-10 it is stronger in terms of mode coverage, stability and FID. While the empirical results for MM-nsat are promising and favorable also in comparison with the LS-GAN and Hinge-GAN formulations, our main contribution is to show how and why NS-GAN's sample weighting causes mode dropping and training collapse.

Current deep neural networks(DNNs) can easily overfit to biased training data with corrupted labels or class imbalance. Sample re-weighting strategy is commonly used to alleviate this issue by designing a weighting function mapping from training loss to sample weight, and then iterating between weight recalculating and classifier updating. Current approaches, however, need manually pre-specify the weighting function as well as its additional hyper-parameters. It makes them fairly hard to be generally applied in practice due to the significant variation of proper weighting schemes relying on the investigated problem and training data. To address this issue, we propose a method capable of adaptively learning an explicit weighting function directly from data.

In person attributes recognition, we describe a person in terms of their appearance. Typically, this includes a wide range of traits including age, gender, clothing, and footwear. Although this could be used in a wide variety of scenarios, it generally is applied to video surveillance, where attribute recognition is impacted by low resolution, and other issues such as variable pose, occlusion and shadow. Recent approaches have used deep convolutional neural networks (CNNs) to improve the accuracy in person attribute recognition. However, many of these networks are relatively shallow and it is unclear to what extent they use contextual cues to improve classification accuracy. In this paper, we propose deeper methods for person attribute recognition. Interpreting the reasons behind the classification is highly important, as it can provide insight into how the classifier is making decisions. Interpretation suggests that deeper networks generally take more contextual information into consideration, which helps improve classification accuracy and generalizability. We present experimental analysis and results for whole body attributes using the PA-100K and PETA datasets and facial attributes using the CelebA dataset.