Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii) implicitly, using a property predictor. However, training property predictors or conditional diffusion models requires an abundance of labeled data and is inherently challenging in real-world applications. We propose a novel approach that attenuates the limitations of acquiring large labeled datasets by leveraging domain knowledge from quantum chemistry as a non-differentiable oracle to guide an unconditional diffusion model. Instead of relying on neural networks, the oracle provides accurate guidance in the form of estimated gradients, allowing the diffusion process to sample from a conditional distribution specified by quantum chemistry. We show that this results in more precise conditional generation of novel and stable molecular structures. Our experiments demonstrate that our method: (1) significantly reduces atomic forces, enhancing the validity of generated molecules when used for stability optimization; (2) is compatible with both explicit and implicit guidance in diffusion models, enabling joint optimization of molecular properties and stability; and (3) generalizes effectively to molecular optimization tasks beyond stability optimization. Our implementation is available at https://github.com/A-Chicharito-S/ChemGuide.

Program synthesis has emerged as a successful approach to the image parsing task. Most prior works rely on a two-step scheme involving supervised pretraining of a Seq2Seq model with synthetic programs followed by reinforcement learning (RL) for fine-tuning with real reference images. Fully unsupervised approaches promise to train the model directly on the target images without requiring curated pretraining datasets. However, they struggle with the inherent sparsity of meaningful programs in the search space. In this paper, we present the first unsupervised algorithm capable of parsing constructive solid geometry (CSG) images into context-free grammar (CFG) without pretraining. To tackle the non-Markovian sparse reward problem, we combine three key ingredients—(i) a grammar-encoded tree LSTM ensuring program validity (ii) entropy regularization and (iii) sampling without replacement from the CFG syntax tree. Empirically, our algorithm recovers meaningful programs in large search spaces (up to $3.8 \times 10^{28}$). Further, even though our approach is fully unsupervised, it generalizes better than supervised methods on the synthetic 2D CSG dataset. On the 2D computer aided design (CAD) dataset, our approach significantly outperforms the supervised pretrained model and is competitive to the refined model.

Robot systems deployed in real-world environments often need to interact with other dynamic objects, such as pedestrians, cars, bicycles or other vehicles. In such cases, it is useful to have a good predictive model of the object's motion to factor in when optimizing the robot's own behaviour. In this paper we consider motion models cast in the Predictive Linear Gaussian (PLG) model, and propose two learning approaches for this framework: one based on the method of moments and the other on a least-squares criteria. We evaluate the approaches on several synthetic datasets, and deploy the system on a wheelchair robot, to improve its ability to follow a walking companion.