相关论文: Goal-conditioned GFlowNets for Controllable Multi-…

Despite the success of foundation models in language and vision, molecular graph generation still lacks a unified framework for heterogeneous design tasks with reliable controllability. While reinforcement learning (RL) offers a natural…

Achieving chemical accuracy in quantum simulations is often constrained by the measurement bottleneck: estimating operators requires a large number of shots, which remains costly even on fault-tolerant devices and is further exacerbated on…

As machine learning (ML) applications grow increasingly complex in recent years, modern ML frameworks often need to address multiple potentially conflicting objectives with coupled decision variables across different layers. This creates a…

We devise an approach for targeted molecular design, a problem of interest in computational drug discovery: given a target protein site, we wish to generate a chemical with both high binding affinity to the target and satisfactory…

In offline multi-objective optimization (MOO), we leverage an offline dataset of designs and their associated labels to simultaneously minimize multiple objectives. This setting more closely mirrors complex real-world problems compared to…

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner.…

Recent advances in diffusion-based controllable visual generation have led to remarkable improvements in image quality. However, these powerful models are typically deployed on cloud servers due to their large computational demands, raising…

Multi-objective optimization (MOO) problems are prevalent in machine learning. These problems have a set of optimal solutions, called the Pareto front, where each point on the front represents a different trade-off between possibly…

The ultimate goal of various fields is to directly generate molecules with desired properties, such as finding water-soluble molecules in drug development and finding molecules suitable for organic light-emitting diode (OLED) or…

Optimization has found numerous applications in engineering, particularly since 1960s. Many optimization applications in engineering have more than one objective (or performance criterion). Such applications require multi-objective (or…

We present a multi-objective Bayesian optimisation algorithm that allows the user to express preference-order constraints on the objectives of the type "objective A is more important than objective B". These preferences are defined based on…

We derive a controlled generation objective within the framework of Variational Flow Matching (VFM), which casts flow matching as a variational inference problem. We demonstrate that controlled generation can be implemented two ways: (1) by…

Optimizing multiple, non-preferential objectives for mixed-variable, expensive black-box problems is important in many areas of engineering and science. The expensive, noisy, black-box nature of these problems makes them ideal candidates…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

One of the major applications of generative models for drug Discovery targets the lead-optimization phase. During the optimization of a lead series, it is common to have scaffold constraints imposed on the structure of the molecules…

Searching the vast chemical space for drug-like molecules that bind with a protein pocket is a challenging task in drug discovery. Recently, structure-based generative models have been introduced which promise to be more efficient by…

A multi-task learning (MTL) system aims at solving multiple related tasks at the same time. With a fixed model capacity, the tasks would be conflicted with each other, and the system usually has to make a trade-off among learning all of…

Aligning large language models (LLMs) with human preferences is critical for enhancing LLMs' safety, helpfulness, humor, faithfulness, etc. Current reinforcement learning from human feedback (RLHF) mainly focuses on a fixed reward learned…

Unsupervised feature selection is commonly formulated as a multiobjective optimisation problem that jointly optimises subset quality and subset size. Yet the behaviour of this formulation depends critically on the choice of evaluation…

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an…