相关论文: DirectMultiStep: Direct Route Generation for Multi…

Retrosynthetic planning is a critical task in organic chemistry which identifies a series of reactions that can lead to the synthesis of a target product. The vast number of possible chemical transformations makes the size of the search…

Recent advances in large multi-modal generative models have demonstrated impressive capabilities in multi-modal generation, including image and video generation. These models are typically built upon multi-step frameworks like diffusion and…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

Retrosynthetic planning is a fundamental task in organic chemistry, yet remains challenging due to its combinatorial complexity. To address this, conventional approaches typically rely on hybrid frameworks that combine single-step…

Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow interaction with human experts, limiting their ability to…

We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES) and Natural Language Processing neural network Transformer…

Multi-step prediction is considered of major significance for time series analysis in many real life problems. Existing methods mainly focus on one-step-ahead forecasting, since multiple step forecasting generally fails due to accumulation…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…

In recent years, domain-specific accelerators (DSAs) have gained popularity for applications such as deep learning and autonomous driving. To facilitate DSA designs, programmers use high-level synthesis (HLS) to compile a high-level…

High-risk traffic zones such as intersections are a major cause of collisions. This study leverages deep generative models to enhance the safety of autonomous vehicles in an intersection context. We train a 1000-step denoising diffusion…

Retrosynthesis is a technique to plan the chemical synthesis of organic molecules, for example drugs, agro- and fine chemicals. In retrosynthesis, a search tree is built by analysing molecules recursively and dissecting them into simpler…

Probabilistic programs are key to deal with uncertainty in e.g. controller synthesis. They are typically small but intricate. Their development is complex and error prone requiring quantitative reasoning over a myriad of alternative…

Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC) forces to further accelerate atomistic molecular dynamics…

We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably. The system was trained on a processed patent database of over 3 million…

Design space exploration (DSE) is critical for developing optimized hardware architectures, especially for AI workloads such as deep neural networks (DNNs) and large language models (LLMs), which require specialized acceleration. As model…

Direct Multisearch (DMS) is a Derivative-free Optimization class of algorithms suited for computing approximations to the complete Pareto front of a given Multiobjective Optimization problem. It has a well-supported convergence analysis and…

The computational benefits of iterative non-autoregressive transformers decrease as the number of decoding steps increases. As a remedy, we introduce Distill Multiple Steps (DiMS), a simple yet effective distillation technique to decrease…

Deep Metric Learning (DML) is a prominent field in machine learning with extensive practical applications that concentrate on learning visual similarities. It is known that inputs such as Adversarial Examples (AXs), which follow a…

While Multimodal Large Language Models have achieved human-like performance on many visual and textual reasoning tasks, their proficiency in fine-grained spatial understanding, such as route tracing on maps remains limited. Unlike humans,…

Compounding error, where small prediction mistakes accumulate over time, presents a major challenge in learning-based control. For example, this issue often limits the performance of model-based reinforcement learning and imitation…